Diatomic Systems Research Articles

Assessment of the similarity-transformed equation of motion (STEOM) for open-shell organic and transition metal molecules.

This study benchmarks the newly re-implemented single-reference excited-state methods, IP-EOM-CCSD, EA-EOM-CCSD, and STEOM-CCSD, in ORCA6.0, with a focus on open-shell systems. We compare STEOM against EOM-CCSD, CC3, and CCSDT across a range of systems, including small organic radicals, hydrated transition metal (TM) ions, and TM diatomic systems with both closed and open-shell configurations. For organic radicals, STEOM and EOM-CCSD show comparable performance, aligning closely with CC3 and CCSDT results. In the case of hydrated TM ions, IP-EOM closely matches DLPNO-CCSD results, while deviations from DLPNO-CCSD(T) are consistent. For open-shell TM systems, IP-EOM exhibits a blueshift relative to both the DLPNO-CCSD methods, while EA-EOM-CCSD shows better agreement. When comparing STEOM and CC3 to CCSDT, STEOM shows slightly larger deviations in closed-shell systems but shows excellent agreement in open-shell systems. Computational efficiency is also assessed, revealing a significant speedup in ORCA 6.0 compared to ORCA 5.0, with optimizations improving computation times. This study provides valuable insights into the performance and efficiency of STEOM in various chemical environments, highlighting its strengths and limitations.

Analytical potential energy functions for CO in its ground and excited electronic states.

Accurate functions to analytically represent the potential energy interactions of CO diatomic system in , , and electronic states are proposed. The new functions depend upon only four parameters directly obtained from experimental data, without any fitting procedure. These functions have been developed from the modified generalized potential proposed by Araújo and Ballester. The function for the electronic state represents a significant improvement to the previously proposed model. To quantify the accuracy of the potential energy functions, the Lippincont test is used. The novel potential was also compared with the classical Morse potential and with the recently proposed Improved Generalized Pöschl-Teller potential. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials. The present results agree excellently with the experiment Rydberg-Klein-Rees (RKR) potentials. The rovibrational energy levels of the proposed diatomic potentials were asserted by solving radial the Schrödinger equation of the nuclear motion with the aid of the LEVEL program.

Energy spectrum and magnetic susceptibility of the improved Pöschl-Teller potential

This study presents an analytical representation of the internal motion of a diatomic system using the improved Pöschl-Teller potential. The ro-vibrational energy spectrum is derived by solving the radial Schrödinger time independent wave equation (STIWE) under a 2D electromagnetic potential field. Additionally, an explicit equation for magnetic susceptibility is formulated from the internal partition function. The analytical models are used to investigate physical properties of CO (X1∑+), K2 (a3∑u+), BCl (X1∑+), and NaK (c3∑+) molecules. Average percentage absolute deviations (APAD) for the ro-vibrational energy spectrum are calculated as 0.1001 %, 0.5306 %, 1.2070 %, and 0.9779 %, respectively, compared to observed data. Numerical results are consistent with existing literature. Furthermore, the study reveals that the magnetic susceptibility of the system increases with temperature and decreases with an increase in magnetic field intensity, indicating its paramagnetic nature.

Leveraging normalizing flows for orbital-free density functional theory

Abstract Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the normalization constraint. This study illustrates how leveraging contemporary generative models, notably normalizing flows (NFs), can surmount this challenge. We develop a Lagrangian-free optimization framework by employing these machine learning models for the electron density. This diverse approach also integrates cutting-edge variational inference techniques and equivariant deep learning models, offering an innovative reformulation to the OF-DFT problem. We demonstrate the versatility of our framework by simulating a one-dimensional diatomic system, LiH, and comprehensive simulations of hydrogen, lithium hydride, water, and four hydrocarbon molecules. The inherent flexibility of NFs facilitates initialization with promolecular densities, markedly enhancing the efficiency of the optimization process.

The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory.

The reliable and accurate prediction of chemical properties is a key goal in quantum chemistry. Transition-metal-containing complexes can often pose difficulties to quantum mechanical methods for multiple reasons, including many electron configurations contributing to the overall electronic description of the system and the large number of electrons significantly increasing the amount of computational resources required. Often, multiconfigurational electronic structure methods are employed for such systems, and the cost of these calculations can be reduced by the use of an effective core potential (ECP). In this work, we explore both theoretical considerations and performances of ECPs applied in the context of multiconfiguration pair-density functional theory (MC-PDFT). A mixed-basis set approach is used, using ECP basis sets for transition metals and all-electron basis sets for nonmetal atoms. We illustrate the effects that an ECP has on the key parameters used in the computation of MC-PDFT energies, and we explore how ECPs affect the prediction of physical observables for chemical systems. The dissociation curve for a metal dimer was explored, and ionization energies for transition metal-containing diatomic systems were computed and compared to experimental values. In general, we find that ECP approaches employed with MC-PDFT are able to predict ionization energies with improved accuracy compared to traditional Kohn-Sham density functional theory approaches.

An innovative treatment of anharmonic and Morse potentials to determine the spectroscopic constants of diatomic molecules

In this work, we develop an operational method to determine the explicit expressions of the spectroscopic constants ω e , ω e x e , ω e y e , and ω e z e of diatomic systems using the solutions of the Schrödinger equation up to the second order of polynomial anharmonic and Morse potentials with the help of the Floquet theorem combined with the resonating average method. As an example, we performed numerical calculations of the above-mentioned constants for H2, LiH, CO, and NO molecules. We present and discuss our results compared to those of other authors available in the literature.

Semilocal Kinetic Energy Density Functionals on Atoms and Diatoms.

An accurate semilocal kinetic energy density functional (KEDF) is crucial for reliable orbital-free density functional theory calculations. In our study, we assessed the performance of representative semilocal KEDFs using a more stringent indicator. Our findings highlight the superiority of the Perdew-Constantin (PC) functional in delivering energies close to the reference values. Upon analysis of the PC functional, we identified that enhancing its performance can be achieved through a more effective region selection regime. Experimenting with various region selection indicators, we discovered that the Laplacian-dependent reduced density gradient proves to be helpful. Subsequently, we empirically constructed an augmented variant of the PC functional, which not only yields energies close to the references but also, more importantly, demonstrates qualitative predictions for stable molecules and provides reasonable quantitative estimates for bond lengths in diatomic systems.

A comparative study of analytical representations of potential energy curves for CO in its ground electronic state

AbstractIn this work, a comparative study of four functional forms used to represent potential energy curves (PECs) is presented. The starting point is the Hulburt‐Hirschfelder, followed by the Extended Rydberg potential function, ending with two of the most recent potentials presented in the literature for diatomic systems: the Araújo‐Ballester potential and the Improved Extended Lennard‐Jones potential. The chosen potentials have in common the fact that all their parameters are algebraically calculated, without any fitting procedure, and all of them have direct dependence on Dunham's parameters. The mathematical behavior of these functions for the short‐ and long‐range regions is discussed. As study case, the diatomic system in its ground electronic state was selected. To quantify the accuracy of the potential energy functions, the least‐squares Z‐test method, proposed by Murrell and Sorbie, is used. Furthermore, the main spectroscopic constants and vibrational energy levels are calculated and compared for all potentials.

The re-entrant transition from the molecular to atomic phases of dense fluids: The case of hydrogen.

A simple phenomenological thermodynamic model is developed to describe the chemical bonding and unbonding in homonuclear diatomic systems. This model describes the entire phase diagram of dimer-forming systems and shows a transition from monomers to dimers, with monomers favored at both very low and very high pressures, as well as at high temperatures. In the context of hydrogen, the former region corresponds to hydrogen present in most interstellar gas clouds, while the latter is associated with the long sought-after fluid metallic phase. The model predicts a molecular to atomic fluid transition in dense deuterium, which is in agreement with recently reported experimental measurements.

A hybrid Gaussian mixture/DSMC approach to study the Fourier thermal problem

In rarefied gas dynamics scattering kernels deserve special attention since they contain all the essential information about the effects of physical and chemical properties of the gas–solid surface interface on the gas scattering process. However, to study the impact of the gas–surface interactions on the large-scale behavior of fluid flows, these scattering kernels need to be integrated in larger-scale models like Direct Simulation Monte Carlo (DSMC). In this work, the Gaussian mixture (GM) model, an unsupervised machine learning approach, is utilized to establish a scattering kernel for monoatomic (Ar) and diatomic (H2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\hbox {H}_{2}$$\\end{document}) gases directly from Molecular Dynamics (MD) simulations data. The GM scattering kernel is coupled to a pure DSMC solver to study isothermal and non-isothermal rarefied gas flows in a system with two parallel walls. To fully examine the coupling mechanism between the GM scattering kernel and the DSMC approach, a one-to-one correspondence between MD and DSMC particles is considered here. Benchmarked by MD results, the performance of the GM-DSMC is assessed against the Cercignani–Lampis–Lord (CLL) kernel incorporated into DSMC simulation (CLL-DSMC). The comparison of various physical and stochastic parameters shows the better performance of the GM-DSMC approach. Especially for the diatomic system, the GM-DSMC outperforms the CLL-DSMC approach. The fundamental superiority of the GM-DSMC approach confirms its potential as a multi-scale simulation approach for accurately measuring flow field properties in systems with highly nonequilibrium conditions.

Light one-electron molecular ions within the finite-basis-set method for the two-center Dirac equation

During the last decades outstanding results on the precision description of light diatomic molecular compounds have been achieved. The most advanced calculations of electron binding energies have been realized mainly in the framework of the nonrelativistic approach with a consistent account of relativistic and radiative QED corrections. Recently, it has been shown that methods based on the Dirac equation are also suitable for obtaining highly accurate results in simple light molecules. In this paper, we present a completely relativistic method and discuss its application to the description of diatomic systems. In particular, the electronic spectra of the light one-electron quasi-molecular compounds H-H+, He+-He2+ and He+-H+ are analyzed. For this purpose, the two-center Dirac equation is solved by a dual-kinetic balanced finite-basis-set method for axially symmetric systems, called A-DKB. This method allows for a complete relativistic consideration of the electron at fixed inter-nuclear distances. A comparison of the obtained results with the nonrelativistic and relativistic calculations presented in the literature is performed. Without pursuing the goal of high accuracy calculations, the advantages and disadvantages of the approach, as well as possible applications of the method, are discussed in detail.

Spatially oriented correlated emission based on selective drive of diatomic superradiance states

<sec>In recent years, the radiative properties of atomic systems have been a hot topic in the research fields of quantum optics and quantum information. With the continuous development of nanophotonics, quantum antennas have become an important model for studying atomic radiation. In order to investigate these phenomena in depth, we investigate a system composed of two two-level atoms, and study the two-photon emission phenomenon of diatomic system under conditions of driving directional tunable laser field, interatomic dipole-dipole interaction, and spontaneous emission coherence.</sec><sec>In this study, we diagonalize the atomic Hamiltonian to obtain the eigenvalues and entangled states of the system (symmetric and asymmetric states of two atoms), and use the rotating wave approximation to rotate the system into the laser frame. The evolution of the system is characterized mainly by the evolution of symmetric and asymmetric state, as well as the evolution of coherent terms. In our studies it is found that for identical atoms, certain laser directions and geometric configurations can exclusively drive the superradiant and subradiant states of atoms, which can enhance the first-order interference effect of the atoms and markedly increase the probability of two-photon emission in a specific detection direction. When the superradiant state of the atom is solely driven, there will be no coupling between the superradiant state and subradiant state, resulting in a correlation function angular distribution that is symmetric along the direction perpendicular to atomic axis. Further adjusting the laser direction causes the atomic interference patterns to shift, and the system will exhibit two-photon emission characteristics on one side or both sides.</sec><sec>For nonidentical atomic systems, due to detuning between the two atoms, the laser cannot drive the superradiant state or subradiant state individually, and the influence of changing the laser direction on the coupling strength diminishes with the increase of detuning between the atoms. When the laser is in resonance with one of the atoms, due to the atomic interactions, the other atom can achieve the strongest coherent effect without resonating with the laser. This research reveals that atomic detuning is crucial for the correlation values and angular distribution of the correlation function. By adjusting the atomic detuning and laser direction, the system can display highly directed one-sided two-photon emission characteristics. However, different dissipation rates will lead the probability of two-photon emission to decrease. Our studies can achieve highly directional two-photon emission on one side or both sides, which provides a theoretical basis for studying the two-photon emission of nanoantennas.</sec>

Chaotic dynamics of diatomic systems in an electromagnetic field: Dynamical and topological invariants

An advanced combined quantum-dynamic and chaos-geometric method for analysis, modelling, and forecasting of the chaotic dynamics of diatomic molecules in an intense electromagnetic field is presented. The method is based on the use of the non-stationary theory of the Schrödinger equation in the approximation of the density functional and the methods of the theory of chaos and dynamic systems for the analysis of time series of polarization and other characteristics of diatomic molecules in an intense electromagnetic field. In particular, the latter includes the Gottwald-Melbourne test, the correlation integral method , fractal and multifractal formalism, average mutual information, false nearest neighbours, surrogate data algorithms, analysis on the basis of the Lyapunov's exponents, Kolmogorov entropy, nonlinear forecast models based on algorithms of optimized predicted trajectories, B-spline approximations. As an illustration, the advanced data for the dynamical and topological invariants (correlation dimension, embedding dimension, Kaplan-York dimension, Lyapunov's exponents, Kolmogorov entropy, etc.) for the diatomic ZrO molecule in a linearly polarized electromagnetic field are listed.

Bound-state energy spectrum and thermochemical functions of the deformed Schiöberg oscillator

In this study, a diatomic molecule interacting potential such as the deformed Schiöberg oscillator (DSO) have been applied to diatomic systems. By solving the Schrödinger equation with the DSO, analytical equations for energy eigenvalues, molar entropy, molar enthalpy, molar Gibbs free energy and constant pressure molar heat capacity are obtained. The obtained equations were used to analyze the physical properties of diatomic molecules. With the aid of the DSO, the percentage average absolute deviation (PAAD) of computed data from the experimental data of the 7Li2 (2 3Πg), NaBr (X 1Σ+), KBr (X 1Σ+) and KRb (B 1Π) molecules are 1.3319%, 0.2108%, 0.2359% and 0.8841%, respectively. The PAAD values obtained by employing the equations of molar entropy, scaled molar enthalpy, scaled molar Gibbs free energy and isobaric molar heat capacity are 1.2919%, 1.5639%, 1.5957% and 2.4041%, respectively, from the experimental data of the KBr (X 1Σ+) molecule. The results for the potential energies, bound-state energy spectra, and thermodynamic functions are in good agreement with the literature on diatomic molecules.

Accurate Ab Initio Investigation of Electronic and Radiative Properties, and Cross Sections for Charged Diatomic Systems FrLi+ and FrNa.

This paper presents an extensive ab initio investigation of the electronic properties and elastic collisions of charged diatomic systems FrLi+ and FrNa+. We employ an accurate ab initio approach using nonempirical pseudopotentials for Li+, Na+, and Fr+ cores. We calculate the potential energy curves of the ground state and low-lying excited states of 2Σ+, 2Π, and 2Δ symmetries, identifying and interpreting avoided crossings between higher 2Σ+ and 2Π states. The spectroscopic parameters, transition dipole moments, and vibrational energies associated with 1-32Σ+ states are calculated, along with the radiative lifetimes of the vibrational states trapped in the 22Σ+ state. Using accurate potential energy data, we evaluate partial and total cross sections across a wide range of energies. At low energies (<1 mK), the elastic cross section follows the Wigner law threshold comportment, while at high energies, it scales as E-1/3. To the best of our knowledge, no theoretical or experimental data have been collected on these charged diatomic systems until now. Hence, we proceeded to analyze our findings by comparing them with data acquired from comparable systems. The information pertaining to electronic structures, spectroscopic parameters, transition properties, and collision data provided in this work is expected to serve as a valuable guideline for future theoretical and experimental research on each considered system.

Improved energy formula for highly excited vibrational states of Kratzer-Fues oscillator

A mixed supersymmetric-algebraic approach is employed to derive an improved Kratzer-Fues energy formula, which describes the highly excited states of vibrating diatomic systems up to the dissociation limit. The approach proposed has been used to reproduce the coherent anti-Stokes Raman spectra generated by the vibrational transitions of the nitrogen molecule 14\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$^{14}$$\\end{document}N2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_2$$\\end{document} in the ground electronic state X1Σg+\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$X^1\\Sigma _g^+$$\\end{document} and the energy levels of dioxygen 16\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$^{16}$$\\end{document}O2\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$_2$$\\end{document} in the ground electronic state X3Σg-\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$X^3\\Sigma _g^-$$\\end{document}. The model includes v-dependence of the potential depth D0→Dv\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$D_0\\rightarrow D_v$$\\end{document} as well as interatomic equilibrium separation r0→rv\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$r_0\\rightarrow r_v$$\\end{document} and can be used to describe vibrations of diatomic molecules in which nonadiabatic vibrational effects play a significant role. Exact analytical formulae relating the vibrational spectroscopic constants ωe\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\omega _e$$\\end{document}, ωexe\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\omega _ex_e$$\\end{document} and ωeye\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$$\\omega _ey_e$$\\end{document} to the parameters defining the model proposed are derived. They enable calculation of the spectral parameters or determination of the model parameters from the experimental data using the inverse spectroscopic procedure. It has been proven that the improved Kratzer-Fues oscillator has a finite number of vibrational quantum states, which distinguishes it from the original model, endowed with infinite number of states.

Møller-Plesset and Density-Fixed Adiabatic Connections for a Model Diatomic System at Different Correlation Regimes.

In recent years, adiabatic connection (AC) interpolations developed within density functional theory (DFT) have been found to provide good performances in the calculation of interaction energies when used with Hartree-Fock (HF) ingredients. The physical and mathematical reasons for such unanticipated performance have been clarified, to some extent, by studying the strong-interaction limit of the Møller-Plesset (MP) AC. In this work, we calculate both the MP and the DFT AC integrand for the asymmetric Hubbard dimer, which allows for a systematic investigation of different correlation regimes by varying two simple parameters in the Hamiltonian: the external potential, Δv, and the interaction strength, U. Notably, we find that, while the DFT AC integrand appears to be convex in the full parameter space, the MP integrand may change curvature twice. Furthermore, we discuss different aspects of the second-order expansion of the correlation energy in each AC, and we demonstrate why the derivative of the λ-dependent density in the MP AC at λ = 0 (i.e., at the HF density) is zero in the model. Concerning the strong-interaction limit of both ACs in the Hubbard dimer setting, we show that the asymptotic value of the MP AC, W∞HF, is lower than (or equal to) its DFT analogue, W∞KS, if the two are compared at a given density, just like in real space. However, we also show that this is not always the case if the two quantities are compared at a given external potential.

A methodology to obtain accurate potential energy Functions for diatomic systems: mathematical point of view

The mathematics used in physical chemistry has changed greatly in the past forty years and it will certainly continue to change more quickly. Theoretical chemists and physicists must have an acquaintance with abstract mathematics if they are to keep up with their field, as the mathematical language in which it is expressed changes. Thinking about it, in this article, we want to show some of the most important concepts of Mathematical Analysis involved in obtaining analytical functions to represent the potential energy interaction for diatomic systems. A basic guide for the construction of a potential based on Dunham's coefficients and an example of a new potential obtained from this methodology is also presented.

Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.

This work aims to study the influence of the absence and presence of permanent charges on the electronic and dynamical properties of the non-covalent bound diatomic systems involving He and Li, Be as neutral and ionic partners. The charge displacement results suggest that in the formation of HeLi[Formula: see text], HeBe[Formula: see text], and HeBe[Formula: see text], the neutral He atom undergoes, in the electric field of the ion, a pronounced electronic polarization, and the natural bond order theoretical approach indicates that in the formation of the molecular orbital He acts as a weak electron donor. The energy decomposition analysis provides the dispersion and induction components as the attractive leading terms controlling the stability of all systems, confirming that the formed bond substantially maintains a non-covalent nature which is also supported by the Quantum Theory of Atoms in Molecules (QTAIM) analysis. Finally, it was found that the HeLi and HeBe neutral systems are unstable under any condition, HeLi[Formula: see text] and HeBe[Formula: see text] ionic systems are stable below 317K and 138K, respectively, while the HeBe[Formula: see text] system becomes unstable only after 3045K. The potential energy curves and interactions in all systems were studied theoretically based on coupled-cluster singles and doubles method with perturbative inclusion of triples CCSD(T) method with an aug-cc-pV5Z basis set. More precisely, it was determined the potential energy curves describing the stability of the HeLi, HeLi[Formula: see text], HeBe, HeBe[Formula: see text], and HeBe[Formula: see text] systems, the charge displacement within the formed adducts, the decomposition of their total interaction energy, the topological analysis of their bonds, their rovibrational energies, their spectroscopic constants and lifetimes.

Thermodynamic evaluation of Coshine Yukawa potential (CYP) for some diatomic molecule systems

Thermodynamic evaluation of Coshine Yukawa potential (CYP) for some diatomic molecule systems