Rg Atoms Research Articles

Spectroscopic constants and transition properties on the singlet states of van der Waals molecules Cd-RG(RG = He,Ne,Ar,Kr,Xe,Rn)

By using CCSD(T) and EOM-CCSD methods together with quasirelativistic energy-consistent small-core pseudopotentials and large atom-centered basis sets as well as bond functions, the potential energy curves (PECs) for the ground state and several low-lying singlet excited states of the van der Waals molecular systems between cadmium atom interacting with RG atoms (RG = He, Ne, Ar, Kr, Xe and Rn) are obtained. The dispersion coefficients of ground state for Cd-RG have been computed. And the spectroscopic constants of the bound states of Cd-RG molecules have been calculated, the spectroscopic constants of ground state and C1Π state of Cd-RG complexes are in reasonable agreement with the available theoretical and experimental results; the vertical excitation energies of singlet low-lying excited states are also obtained. And the transition dipole moments (TDMs) of (3)1Σ+-X1Σ+ and (4)1Σ+-X1Σ+ transitions are discussed, which would be helpful to understand the transition properties of Cd-RG complex. Furthermore, frequencies of vibrational transitions, rotational constants, Franck-Condon factors (FCFs) of C1Π-X1Σ+ transition and oscillator strengths of Cd-RG have also been acquired. The present work would be of value to understand on the electronically excited states of Cd-RG molecule, especially the electronic structure and spectroscopic characteristics of the singlet excited states.

Spectroscopy of N-methylpyrrole-RG (RG = Ar, Kr) complexes: First excited neutral and ground cationic states

N-methylpyrrole-RG (RG = Ar, Kr) complexes are investigated using resonance-enhanced multiphoton ionization (REMPI) and zero-electron-kinetic-energy (ZEKE) spectroscopy. The RG atom makes the electronic transition to the S1 state allowed, and the REMPI spectrum is blue-shifted compared to the N-methylpyrrole origin, with no bands associated with vibrational excitation of the N-methylpyrrole moiety. The nature of the electronic structure of the S1 state is discussed. Binding energies are obtained for all three electronic states. Adiabatic ionization energies are obtained from the ZEKE spectra, yielding values of 64077 ± 5 cm−1 and 64029 ± 5 cm−1 for RG = Ar and Kr, respectively.

Infrared spectra of (CO2)2 – Rg trimers, Rg = Ne, Ar, Kr, and Xe

High resolution spectra of (CO2)2-Rg trimers (Rg = Ne, Ar, Kr, and Xe) in the region of the CO2 ν3 fundamental (≈2350 cm−1) are reported, using a tunable OPO laser source to probe a pulsed supersonic slit jet expansion. These (CO2)2-Rg transitions tend to be hidden among stronger spectra due to other species, such as CO2-Rg and (CO2)2. Each trimer consists of a (CO2)2 unit which is similar to the free carbon dioxide dimer (planar parallel staggered) plus an Rg atom located out-of-plane on the dimer C2 symmetry axis, but the (CO2)2 unit may not remain exactly planar in the dimer. Experimental structures show that the C-Rg bond lengths in the trimers are similar to those in the corresponding CO2-Rg dimers. As well, the vibrational band origin shifts, relative to (CO2)2 itself, are similar to those of CO2-Rg relative to CO2.

Interactions of Si+(2PJ) and Ge+ (2PJ) with rare gas atoms (He-Rn): interaction potentials, spectroscopy, and ion transport coefficients.

Accurate interatomic potentials were calculated for the interaction of a singly-charged silicon cation, Si+, with a single rare gas atom, RG (RG = Kr-Rn), as well as a singly-charged germanium cation, Ge+, with a single rare gas atom, RG (RG = He-Rn). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy is counterpoise corrected and extrapolated to the basis set limit. The lowest electronic term (2P) of each cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+. Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. Variations in several spectroscopic parameters with the increasing atomic number of RG were examined. The presence of incipient chemical interaction was also examined via Birge-Sponer-like plots and various population analyses across the series. In the cases of heavier RG, these were consistent with a small amount of electron transfer from the heavier RG atom to the cation, rationalizing the spin-orbit splittings. This was also supported by the observed larger-than-expected spin-orbit splittings for the Si+-RG complexes. Finally, each set of RCCSD(T) potentials including spin-orbit coupling was employed to calculate transport coefficients for the cation moving through a bath of the RG. The calculated ion mobilities showed significant differences for the two atomic spin-orbit states, arising from subtle changes in the interaction potentials.

Atom-Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems.

The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg RgH Rg RgH reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.

Intermolecular dynamics of NH3-rare gas complexes in the ν2 umbrella region of NH3 investigated by rovibrational laser jet-cooled spectroscopy and ab initio calculations.

High resolution jet-cooled spectroscopy experiments have been realized to investigate the intermolecular dynamics of van der Waals (vdW) heterodimers between NH3 and rare gas (Rg) atoms in the ν2 umbrella mode region of NH3. With respect to a previous study dedicated to NH3-Ar [Asselin et al. Mol. Phys. 116, 3642 (2018)], the sensitivity and spectral resolution of our laser spectrometer coupled to a pulsed supersonic jet have been significantly improved to derive more accurate excited state spectroscopic parameters from rovibrational analyses. In addition, we calculated the ground and ν2 excited vibration-rotation-tunneling (VRT) states of these complexes on the four-dimensional ab initio potential energy surfaces from Loreau et al. [J. Chem. Phys. 141, 224303 (2014), ibid. 143, 184303 (2015).] Transition frequencies and intensities of the allowed ν2 = 1 ← 0 transitions obtained from the calculated energy levels and wave functions agree well with the experimental data and are helpful in their analysis. By means of a pseudodiatomic model with the assumption of weak Coriolis coupling, the rovibrational analysis of both the Πe/f(j = 1,k = 0) ←Σf(j = 0,k = 0) and Σf(j = 1,k = 0) ←Σf(j = 0,k = 0) transitions in ortho NH3-Rg (Rg = Ne, Ar, Kr, Xe) complexes enabled us to determine reliable excited state parameters and derive accurate values of the effective vdW bond length Reff, force constant ks, and vdW stretching frequency νs. Comparison between the experimental structural parameters and those from the ab initio calculated VRT levels shows good agreement for NH3-Ne, NH3-Ar and NH3-Kr, and a similar variation of Reff, ks, and νs with the polarizability of Rg in the ground and ν2 excited states. Anomalously small values of νs and ks derived for NH3-Xe in the Πe/f(j = 1,k = 0) state suggest that the applied model is not valid in this case, due to the presence of another state coupling to the perturbed Πf state. Such a state could not be found, however.

Analysis of Efficiencies of Electron Capture by Ions into Rydberg States and Inelastic n → n' Transitions in Plasma of Inert Gas Mixtures

A comparative analysis of efficiencies of the resonant and nonresonant mechanisms of electron capture by ions into Rydberg states of Xe(n) atoms and inelastic n → n' transitions between highly excited levels in the inert Rg/Xe gas mixture plasma that contains atomic (Xe+) and molecular (RgXe+ and Xe$$_{2}^{ + }$$) ions (Rg = Ne, Ar, and Kr, [Xe] $$ \ll $$ [Rg]) is carried out. The rate constants of resonant electron capture by Xe+ ions in triple collisions with Rg($$^{1}{{S}_{0}}$$) atoms of an inert gas and dissociative recombination of heteronuclear (RgXe+) and homonuclear (Xe$$_{2}^{ + }$$) ions are calculated based on our approach developed within the framework of the theory of nonadiabatic transitions between electron terms of the RgXe+ + e system. For the alternative mechanism of three-particle electron capture by Xe+ ions in collisions with Ne, Ar, and Kr atoms, the rate constants are calculated in the impulse approximation with account for the short-range and polarization electron–atom interactions. The rate constants of three-particle electron capture by ions and n → n' transitions in collisions with electrons are calculated using known theoretical models. Ranges of plasma ionization degrees, plasma electron and gas temperatures, and principle quantum number of Xe atom where resonant free–bound and bound–bound electron transitions play a key role are established.

H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series.

Structures and stabilities of H2 adsorption to CuRg (Rg = He-Kr) cation I and II series are performed at CCSD(T) theoretical level with extended basis sets. "T-shaped" structures of H2 adsorptions to Cu or Rg atoms with different dissociation energies can be found (H2-CuRgQ or H2-RgCuQ). Further calculations confirm the adsorptions of two H2 ligands (H2-CuKrQ-H2). The Rg = Kr series show enhanced stabilities and good dehydrogenation abilities, suggesting potential applications in hydrogen storage applications.

Time-dependent simulations of a CW pumped, pulsed DC discharge Ar metastable laser system.

Optically pumped rare gas lasers have the potential for scaling to output powers above the kW level. In these devices, electrical discharges through He/Rg mixtures (Rg = Ne, Ar, Kr and Xe) are used to generate metastable Rg atoms in the 1s5 state. Optical pumping to the 2p9 level, followed by collisional relaxation to 2p10, is then used to produce lasing on the 2p10-1s5 transition. Several computational models have been developed to analyze CW systems using steady-state approximations for the discharge excitation, optical pumping and lasing processes. However, recent experiments show that repetitively pulsed discharges have advantages for producing larger volume, high-pressure discharges. Here we present dynamic simulations of a CW laser that uses pulsed-discharge production of Ar metastables. Time-dependent equations are solved for both the discharge and lasing process. Two models are investigated. The first considers the conditions within the lasing medium to be spatially uniform (zero-dimensional model). The second allows for spatial variations along the lasing axis (one-dimensional model). The models were evaluated by simulating the performance characteristics of an experimentally demonstrated system that provides time-averaged output energies in the range of 3-4 W. Time-dependent species densities, laser power and longitudinal spatial distributions are presented.

Interactions of C+(2PJ ) with rare gas atoms: incipient chemical interactions, potentials and transport coefficients.

Accurate interatomic potentials were calculated for the interaction of a singly charged carbon cation, C+, with a single rare gas atom, RG (RG = Ne-Xe). The RCCSD(T) method and basis sets of quadruple-ζ and quintuple-ζ quality were employed; each interaction energy was counterpoise corrected and extrapolated to the basis set limit. The lowest C+(2P) electronic term of the carbon cation was considered, and the interatomic potentials calculated for the diatomic terms that arise from these: 2Π and 2Σ+ Additionally, the interatomic potentials for the respective spin-orbit levels were calculated, and the effect on the spectroscopic parameters was examined. In doing this, anomalously large spin-orbit splittings for RG = Ar-Xe were found, and this was investigated using multi-reference configuration interaction calculations. The latter indicated a small amount of RG → C+ electron transfer and this was used to rationalize the observations. This is taken as evidence of an incipient chemical interaction, which was also examined via contour plots, Birge-Sponer plots and various population analyses across the C+-RG series (RG = He-Xe), with the latter showing unexpected results. Trends in several spectroscopic parameters were examined as a function of the increasing atomic number of the RG atom. Finally, each set of RCCSD(T) potentials was employed, including spin-orbit coupling to calculate the transport coefficients for C+ in RG, and the results were compared with the limited available data.This article is part of the theme issue 'Modern theoretical chemistry'.

(Rg = He ∼ Rn, n = 1–4): In quest of the potential trapping ability of the aromatic ring

AbstractA new series of divalent boron‐rare gas cations (Rg = He ∼ Rn, n = 1–4) have been predicted theoretically at the B3LYP, MP2, and CCSD(T) levels to present the structures, stability, charge distributions, bond natures, and aromaticity. The RgB bond energies are quite large for heavy rare gases and increase with the size of the Rg atom. Because of steric hindrance new Rg atoms introduced to the B4 ring will weaken the RgB bond. Thus in the RgB bond has the largest binding energy 90–100 kcal/mol. p‐ has a slightly shorter RgB bond length and a larger bond energy than o‐ . NBO and AIM analyses indicate that for the heavy Rg atoms Ar ∼ Rn the BRg bonds have character of typical covalent bonds. The energy decomposition analysis shows that the σ‐donation from rare gases to the boron ring is the major contribution to the RgB bonding. Adaptive natural density partitioning and nuclear‐independent chemical shift analyses suggest that both and have obvious aromaticity.

Modelling the matrix shift on the vibrational frequency of ThO by DFT-D3 calculations.

Benchmark calculations with a goal to find dispersion-corrected DFT-D3 methods suitable for a reliable estimation of matrix shifts on the vibrational frequency were carried out on the ThO molecule in three rare gas (Rg = Ne, Ar, and Kr) matrices. The matrices were modelled by the explicit approach, in which a single and a double shell of Rg atoms around ThO was considered. The selection of exchange-correlation functionals was based on test calculations on triatomic ThO⋯Rg models. The B3LYP, PBE0, CAM-B3LYP, and LC-ωPBE functionals were found to be the best suited for the estimation of matrix shifts. The single shell of Rg's around ThO accounted for a major part of the shifts; the addition of a second Rg shell resulted only in a minor improvement. Continuum solvation models considerably overestimated the effect of Rg matrices both when the whole matrix was treated by the model and when the first shell was treated explicitly and the rest with a continuum solvation model.

Van der Waals potential energy surfaces from the exchange-hole dipole moment dispersion model

The potential energy surfaces (PESs) of 28 simple van der Waals complexes, each consisting of a rare-gas (Rg) atom interacting with a linear molecule, are calculated using the exchange-hole dipole moment (XDM) dispersion model in conjunction with three base density functionals (HFPBE, PW86PBE, and a commensurate hybrid functional). Results are compared with literature coupled-cluster reference data. The quality of the computed PESs is assessed based on the positions of the global minima and the corresponding binding energies. Only the hybrid functional is found to provide generally reliable PESs. Dispersion-corrected HFPBE strongly underestimates the equilibrium intermolecular separations and predicts different global minima than the reference PESs for Rg–HCl, Rg–HBr, and two of the Rg–HCN complexes. Analysis of the binding-energy errors reveals that the performance of HFPBE degrades as the size of the Rg atoms increase down the group, while the performance of PW86PBE is significantly worse for strongly-polar molecules. PW86PBE, and to a lesser extent the hybrid, strongly overbind Kr–HF due to charge-transfer error. Despite this, the XDM-corrected hybrid functional displays the best overall error statistics and provides binding energies to within ca. 10 cm–1 of the coupled-cluster reference data at a greatly reduced computational cost.

Effects of anisotropic interaction-induced properties of hydrogen-rare gas compounds on rototranslational Raman scattering spectra: Comprehensive theoretical and numerical analysis.

A comprehensive study is presented of many aspects of the depolarized anisotropic collision induced (CI) component of light scattered by weakly bound compounds composed of a dihydrogen molecule and a rare gas (Rg) atom, H2-Rg. The work continues a series of earlier projects marking the revival of interest in linear light scattering following the development of new highly advanced tools of quantum chemistry and other theoretical, computational, and experimental means of spectral analyses. Sophisticated ab initio computing procedures are applied in order to obtain the anisotropic polarizability component's dependence on the H2-Rg geometry. These data are then used to evaluate the CI spectral lines for all types of Rg atoms ranging from He to Xe (Rn excluded). Evolution of the properties of CI spectra with growing polarizability/masses of the complexes studied is observed. Special attention is given to the heaviest, Kr and Xe based, scatterers. The influence of specific factors shaping the spectral lines (e.g., bound and metastable contribution, potential anisotropy) is discussed. Also the share of pressure broadened allowed rotational transitions in the overall spectral profile is taken into account and the extent to which it is separable from the pure CI contribution is discussed. We finish with a brief comparison between the obtained results and available experimental data.

Carbon dioxide interacting with rare gases: Insights from high-level ab initio calculations of polarizability and hyperpolarizability effects

We have obtained a quantitative, synthetic picture of the interaction-induced (hyper)polarizability in the sequence of the weakly bound complexes CO2⋯Rg, Rg=He, Ne, Ar, Kr, Xe. The properties are calculated from finite-field Møller-Plesset perturbation theory and coupled cluster calculations. We rely on flexible, prepared purpose-oriented atom- and molecule-specific basis set of Gaussian-type functions. We obtained interaction-induced electric properties for both the most stable T-shaped configuration and the less stable L-shaped one. Our interaction-induced first and second hyperpolarizabilities for the most stable (T-shaped) configurations, at the second order Møller-Plesset perturbation theory level are β¯int/e3a03Eh-2 (CO2⋯Rg)=1.14 (He), 2.02 (Ne), 2.50 (Ar), 0.50 (Kr) and −5.32 (Xe). For the second hyperpolarizability at the same level of theory γ¯int/e4a04Eh-3 (CO2⋯Rg)=−11.66 (He), −25.88 (Ne), −108.16 (Ar), −206.75 (Kr) and −460.42 (Xe). In the vicinity of the equilibrium configuration, with the Rg atom displaced on the x axis for T-shaped configuration, the first hyperpolarizability changes as dβ¯dRee3a02Eh-2 (CO2⋯Rg)=−1.07 (He), −1.86 (Ne), −0.71 (Ar), 2.65 (Kr) and 9.96 (Xe). For the second hyperpolarizability dγ‾dRee4a03Eh-3 (CO2⋯Rg)=7.94 (He), 20.34 (Ne), 65.00 (Ar), 118.48 (Kr) and 239.84 (Xe).

Character of intermolecular interaction in pyridine-argon complex: Ab initio potential energy surface, internal dynamics, and interrelations between SAPT energy components.

The pyridine-Ar (PAr) van der Waals (vdW) complex is studied using a high level ab initio method. Its structure, binding energy, and intermolecular vibrational states are determined from the analytical potential energy surface constructed from interaction energy (IE) values computed at the coupled cluster level of theory with single, double, and perturbatively included triple excitations with the augmented correlation consistent polarized valence double-ζ (aug-cc-pVDZ) basis set complemented by midbond functions. The structure of the complex at its global minimum with Ar at a distance of 3.509 Å from the pyridine plane and shifted by 0.218 Å from the center of mass towards nitrogen agrees well with the corresponding equilibrium structure derived previously from the rotational spectrum of PAr. The PAr binding energy De of 392 cm(-1) is close to that of 387 cm(-1) calculated earlier at the same ab initio level for the prototypical benzene-Ar (BAr) complex. However, under an extension of the basis set, De for PAr becomes slightly lower than De for BAr. The ab initio vdW vibrational energy levels allow us to estimate the reliability of the methods for the determination of the vdW fundamentals from the rotational spectra. To disclose the character of the intermolecular interaction in PAr, the symmetry-adapted perturbation theory (SAPT) is employed for the analysis of different physical contributions to IE. It is found that SAPT components of IE can be approximately expressed in the binding region by only two of them: the exchange repulsion and dispersion energy. The total induction effect is negligible. The interrelations between various SAPT components found for PAr are fulfilled for a few other complexes involving aromatic molecules and Ar or Ne, which indicates that they are valid for all rare gas (Rg) atoms and aromatics.

Ab initio studies of the Rg-NO(+)(X(1)Σ(+)) van der Waals complexes (Rg = He, Ne, Ar, Kr, and Xe).

We used the explicitly correlated variant of the coupled clusters method with single, double, and noniterative triple excitations [CCSD(T)-F12] to compute two-dimensional potential energy surfaces of van der Waals complexes formed by rare gas atoms (Rg) and NO(+)(X(1)Σ(+)) cations. We used the correlation-consistent, triple-zeta (cc-pVTZ-F12) atomic basis sets, and for Kr and Xe rare gases, we employed corresponding pseudopotential cc-pVTZ-PP-F12 atomic basis sets. These basis sets were additionally augmented with mid-bond functions. The complexes are all of skewed T-shape type with Rg atom being closer to the N-side. Using analytical representation of the potentials, we have estimated zero-point energy corrected dissociation energies from anharmonic calculations with BOUND program and also from the harmonic approximation. The binding energies increase with the polarization of the Rg atom in series from He to Xe and are 196 cm(-1), 360 cm(-1), 1024 cm(-1), 1434 cm(-1), and 2141 cm(-1), respectively. Their corresponding dissociation energies are 132 cm(-1), 300 cm(-1), 927 cm(-1), 1320 cm(-1), and 1994 cm(-1) for the complexes with He to Xe, respectively. We find good agreement with previous theoretical and experimental results. The harmonic vibrational frequencies were calculated for the bending and stretching modes of the Rg-NO(+) complexes.

Encapsulation of small gas molecules and rare gas atoms inside the octa acid cavitand

The potential for gas storage (C2H2, C2H4, C2H6, CO2, CO, H2, N2, NO2, NO) molecules and rare gas (Rg) atoms (Hen–Xen, where n = 1, 2) within the recently synthesized octa acid (OA) moiety is assessed through density functional theory-based computations. It is shown that C2H2, C2H4, C2H6, N2, Kr, and Xe atoms/molecules bind with octa acid in a thermodynamically favorable way. Wiberg bond indices, non-covalent interaction indices, and energy decomposition analyses are used to explore the nature of the interaction between guest atoms and octa acid. The nature of the interaction in between either two guest atoms (in the cases of Rg atoms) or guest and cage atoms is mostly of non-covalent type in nature. An ab initio molecular dynamics simulation carried out at 50 and 298 K temperatures reveal that many of the studied systems particularly concerning polar and π electron cloud containing guest molecules show good dynamical stability at both temperature regimes. Except for the case of Ne-encapsulated octa acid, all other rare gases tend to get liberated from the host at room temperature although they remain inside the host at low temperature, thereby showing good dynamical stability of the Rg-encapsulated octa acid complexes up to 500 fs. In order to reaffirm the dynamical stability, Ne2@OA and CO@OA are studied at 50 and 298 K up to 600 fs as test cases.

Infrared spectrum of the cold ortho-fluorinated protonated neurotransmitter 2-phenylethylamine: competition between NH+π and NH+F interactions.

Halogenation of pharmaceutical molecules is a common tool to modify their physiological properties. The geometric, vibrational, and electronic properties of the ortho-fluorinated protonated neurotransmitter 2-phenylethylamine (oF-H+PEA) are characterized by infrared photodissociation (IRPD) spectroscopy in the NH stretch range using the messenger technique and dispersion-corrected density functional theory calculations at the B3LYP-D3/aug-cc-pVTZ level to elucidate the drastic effect of site-specific ortho-fluorination. The IRPD spectra of cold oF-H+PEA-Rg dimers (Rg = Ne, Ar) are assigned to the most stable gauche conformer (Gf1) of oF-H+PEA, which benefits from both NH+π and NH+F interactions. A minor contribution (∼5%) of the slightly less stable Gf2 gauche conformer (E0 = +1.1 kJ mol-1) is also identified. Comparison of oF-H+PEA with unsubstituted H+PEA reveals a much stronger NH+π interaction in H+PEA resulting in a large red shift of the bonded NH stretch frequency. This behavior is confirmed by natural bond orbital (NBO) analysis and noncovalent interaction (NCI) calculations. The Rg ligand prefers a binding site at which it can maximize the interaction with the aromatic π electron system and the ammonium group. Although the intermolecular interactions with the Rg atoms can compete with the noncovalent intramolecular bonds, they induce only minor spectral shifts in the NH stretch range.

A Surprisingly Simple Electrostatic Model Explains Bent Versus Linear Structures in M(+)-RG2 Species (M = Group 1 Metal, Li-Fr; RG = Rare Gas, He-Rn).

It is found that a simple electrostatic model involving competition between the attractive dispersive interaction and induced-dipole repulsion between the two RG atoms performs extremely well in rationalizing the M(+)-RG2 geometries, where M = group 1 metal and RG = rare gas. The Li(+)-RG2 and Na(+)-RG2 complexes have previously been found to exhibit quasilinear or linear minimum-energy geometries, with the Na(+)-RG2 complexes having an additional bent local minimum [A. Andrejeva, A. M. Gardner, J. B. Graneek, R. J. Plowright, W. H. Breckenridge, T. G. Wright, J. Phys. Chem. A, 2013, 117, 13578]. In the present work, the geometries for M = K-Fr are found to be bent. A simple electrostatic model explains these conclusions and is able to account almost quantitatively for the binding energy of the second RG atom, as well as the form of the angular potential, for all 36 titular species. Additionally, results of population analyses are presented together with orbital contour plots; combined with the success of the electrostatic model, the expectation that these complexes are all physically bound is confirmed.