Term Values Research Articles

The Role of Plurality and Context in Social Values

The study of social values has its origins in the study of both cross cultural and within cultural differences in latent or manifest definitions of the right social order to achieve the good life. To this extent, the social scientific literature is replete with references to them. Yet, researchers either use the term values Social values are often used interchangeably with that of attitudes or treated as a post-hoc explanatory concept. When values are the focal research point, such endeavours predominantly depart from universal and reductionist understandings of their functions, meanings and structures. Through tracing the roots of key theoretical and empirical investigations in values, originating in the work of Charles Morris, Gordon Allport, Florence Kluckhohn and Fred Strodtbeck, Milton Rokeach and Shalom Schwartz, we reveal the common as well as the different tenets underpinning their work. It will be shown that these accounts have lost sight of the importance of plurality and context. We claim that a renewed program of research in values is needed, which should be characterised by methodological pluralism in order to investigate a) value plurality, b) value specificity and c) values as properties and as processes.

Technological rabbits and communication turtles

The purpose of ‘Technological rabbits and communication turtles’ is to place the subject of commercial and scholarly publishing in a larger historical and philosophical context; one that takes seriously differential frames of everyday operations and also long term values being serviced. The dramatic changes in electronic information processing have created new fields of communication as an empirical science. Its successes cannot be disputed. At the same time, concerns over the legacy of publishing itself, its higher moral aims that date back to the development of language as such, has been opened to new scrutiny. Issues of judging, evaluating, and generalizing, have been opened to scrutiny. This essay argues that both empirical research and ethical theory are needed in an open society. Public policy and common interests are best served by exploring how technology and morality intersect. In sum, rabbits and turtles each have a right to live in the animal kingdom, and no less, in the human realm of that kingdom as well.

STRUCTURAL BREAKS AND BILATERAL EXCHANGE RATE PASS-THROUGH: AN EMPIRICAL CASE OF INDONESIA–UNITED STATES

This study estimates the exchange rate pass-through into domestic prices in Indonesia in the two-stage approach. The study focuses on first step pass-through, i.e. ERPT into import prices and second step pass-through, i.e. into consumer prices, using cointegration and error-correction mechanism (ECM) model. This research uses a Zivot-Andrews technique to test for structural breaks and Gregory-Hansen models to tests. The results show that the long run ERPT to import prices with structural breaks is relatively low compared to the results without them. The absolut error correction term values resulted from cointegration are decreased and the error-correction models need period lagged longer than one-period if the estimation included the estimated structural breaks. The main finding is that allowing for possible breaks around the crises in Indonesia, and a shift of the exchange rate management from managed to free floating in 1997 helps to restore a long run cointegration relationship estimation.

Fourier transform synchrotron spectroscopy of torsional and CO-stretching bands of CH 317OH

The Fourier transform spectrum of the CH 3 17OH isotopologue of methanol has been recorded in the 65–1200 cm −1 spectral region at a resolution of 0.00096 cm −1 using synchrotron source radiation at the Canadian Light Source. Here we present an extension to higher torsional states of our investigation of the torsion–rotation transitions within the small-amplitude vibrational ground state, now including assignments of more than 16 500 lines involving quantum numbers in the ranges v t ⩽ 3, J ⩽ 30 and | K| ⩽ 12, as well as a study of the strong CO-stretching band centered at 1020 cm −1. Energy term values have been determined for assigned ground and CO-stretching levels by use of the Ritz program, and have been fitted to series expansions in powers of J( J + 1) to determine substate origins and effective B values. Several Fermi anharmonic and Coriolis level-crossing resonances coupling the CO stretch with high torsional ground-state levels have been identified and characterized. The study is motivated by astrophysical applications, with a principal aim being the compilation of an extensive set of energy term values to permit prediction of astronomically observable sub-millimetre transitions to within an uncertainty of a few MHz.

FOURIER TRANSFORM EMISSION SPECTROSCOPY OF THE B 2 Σ + - X 2 Σ + (VIOLET) SYSTEM OF 13 C 14 N

Emission spectra of the B {sup 2}{Sigma}{sup +}-X {sup 2}{Sigma}{sup +} transition of {sup 13}C{sup 14}N have been observed at high resolution using the Fourier transform spectrometer associated with the McMath-Pierce Solar Telescope of the National Solar Observatory. The spectra have been measured in the 21000-30000 cm{sup -1} region and a total of 52 vibrational bands involving vibrational levels up to v = 15 of the ground and excited states have been rotationally analyzed to provide a much improved set of spectroscopic constants. An experimental line list and calculated term values are provided. The results of the present analysis should prove useful in the identification of additional {sup 13}C{sup 14}N lines in comets and cool stars, and will help in the determination of the {sup 12}C/{sup 13}C abundance ratio.

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

In order to approach experimental accuracy in ro-vibrational calculations for polyatomic molecules one needs to empirically refine even a high accuracy ab initio potential energy surface (PES). This is most efficiently done through a least-squares fitting of theoretical energies to the available experimental data by varying potential parameters in a given analytical representation. The PES resulting from such a fitting is then referred to as a ‘spectroscopic’ PES. In the present work we report a new approach to the construction of ‘spectroscopic’ PESs of polyatomic molecules. We represent the refinement as a perturbation to the initial PES, which is diagonalized in a basis of eigenfunctions of the unperturbed Hamiltonian. We apply this method to construct a new ‘spectroscopic’ PES for 14NH 3 using literature values for observed spectroscopic data for J ⩽ 8 and covering the energy range below 10 300 cm −1. We impose the constraint that the resulting PES remain close to the ab initio surface. The new ‘spectroscopic’ PES of NH 3 (called NH3-Y2010) reproduces the selected experimental term values with a root-mean-square deviation of 0.2 cm −1.

Global analysis of data on the spin-orbit-coupledA1Σu+andb3Πustates of Cs2

We present experimentally derived potential curves and spin-orbit interaction functions for the strongly perturbed $A^{1}\Sigma_{u}^{+}$ and $b^{3}\Pi_{u}$ states of the cesium dimer. The results are based on data from several sources. Laser-induced fluorescence Fourier transform spectroscopy (LIF FTS) was used some time ago in the Laboratoire Aim\'{e} Cotton primarily to study the $X ^{1}\Sigma_{g}^{+}$ state. More recent work at Tsinghua University provides information from moderate resolution spectroscopy on the lowest levels of the $b^{3}\Pi_{0u}^{\pm}$ states as well as additional high resolution data. From Innsbruck University, we have precision data obtained with cold Cs$_{2}$ molecules. Recent data from Temple University was obtained using the optical-optical double resonance polarization spectroscopy technique, and finally, a group at the University of Latvia has added additional LIF FTS data. In the Hamiltonian matrix, we have used analytic potentials (the Expanded Morse Oscillator form) with both finite-difference (FD) coupled-channels and discrete variable representation (DVR) calculations of the term values. Fitted diagonal and off-diagonal spin-orbit functions are obtained and compared with {\it ab initio} results from Temple and Moscow State universities.

Fourier transform spectroscopy and direct potential fit of a shelflike state: Application to E(4)1Σ+ KCs

The paper presents high-resolution experimental study and a direct potential construction of a shelflike state E(4)(1)Σ(+) of the KCs molecule converging to K(4(2)S) + Cs(5(2)D) atomic limit; such data are of interest for selecting optical paths for producing and monitoring cold polar diatomics. The collisionally enhanced laser induced fluorescence (LIF) spectra corresponding to both spin-allowed E(4)(1)Σ(+) → X(1)(1)Σ(+) and spin-forbidden E(4)(1)Σ(+) → a(1)(3)Σ(+) transitions of KCs were recorded in visible region by Fourier transform spectrometer with resolution of 0.03 cm(-1). Overall about 1650 rovibronic term values of the E(4)(1)Σ(+) state of (39)K(133)Cs and (41)K(133)Cs isotopologues nonuniformly covering the energy range [16987, 18445] cm(-1) above the minimum of the ground X-state were determined with the uncertainty of 0.01 cm(-1). Experimental data field is limited by vibrational levels v' ∈ [2, 74] with rotational quantum numbers J' ∈ [1, 188]. The closed analytical form for potential energy curve (PEC) based on Chebyshev polynomial expansion (CPE) was implemented to a direct potential fit (DPF) of the experimental term values of the most abundant (39)K(133)Cs isotopologue. Besides analyticity, regularity, correct long-range behavior, and nice convergence properties, the CPE form demonstrated optimal balance on flexibility and constraint for the DPF of a shelflike state aggravated by a limited data set. The mass-invariant properties of the CPE PEC were tested by the prediction of rovibronic term values of the (41)K(133)Cs isotopomer which coincided with their experimental counterparts with standard deviation of 0.0048 cm(-1). The CPE modeling is compared with the highly flexible pointwise inverted perturbation approach model, as well as with conventional Dunham analysis of restricted data set v' ≤ 50. Reliability of the empirical PEC is additionally confirmed by good agreement between the calculated and experimental relative intensity distributions in the long E(v') → X(v") LIF progressions.

Unravelling Complex Spectra of a Simple Molecule: REMPI Study of the 420 nm Band System of KRb

Complex spectra of the KRb 420 nm system are analyzed by mass-resolved resonance enhanced two-photon ionization in a cold molecular beam. Vibronic structures of three singlet-singlet (4(1)Π, 7(1)Σ(+), and 5(1)Π←X(1)Σ(+)) transitions were identified for the first time. By comparing with highly accurate ab initio calculations, we assigned the singlet excited electronic states, and determined their electronic term values and vibrational constants. Weak singlet-triplet transitions were observed and identified as the 5(3)Π(0(+))←X(1)Σ(+) transitions by the homogeneous perturbation selection rule.

Cavity Ringdown Spectroscopy of PH2 Radical in 465–555 nm

Absorption spectra of jet-cooled PH2 radicals were recorded in the wavelength range of 465–555 nm using cavity ringdown spectroscopy. The PH2 radicals were produced in a supersonic jet by pulsed direct current discharge of a mixture of PH3 and SF6 in argon. Seven vibronic bands with fine rotational structures have been observed and assigned as 000, 2n0, and 2n1 (n = 1–3) bands of the Ã2A1−X̃2B1 electronic transition. Rotational assignments and rotational term values for each band were re-identified, and the molecular parameters including rotational constants, centrifugal distortion constants, and spin-rotation interaction constants were also improved with reasonably high precision. In addition, large perturbations observed in each quantum number of total angular momentum of the a axis level of the excited vibronic states were briefly discussed.

Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2

A multireference analog of the correlation consistent composite approach (MR-ccCA) based on complete active space with second-order perturbation theory (CASPT2) has been utilized in an investigation of the ground and valence excited states of C(2), N(2), and O(2). The performance of different second-order multireference perturbation theory methods including second-order n-electron valence state perturbation theory, second-order multireference Møller-Plesset, and second-order generalized van Vleck perturbation theory has been analyzed as potential alternatives to CASPT2 within MR-ccCA. The MR-ccCA-P predicts spectroscopic constants with overall mean absolute deviations from experimental values of 0.0006 Å, 7.0 cm(-1), and 143 cm(-1) for equilibrium bond length (r(e)), harmonic frequency (ω(e)), and term values (T(e)), respectively, which are comparable to the predictions by more computationally costly multireference configuration interaction-based methods.

The predicted spectrum of the hypermetallic molecule MgOMg

The present study of MgOMg is a continuation of our theoretical work on Group 2 M(2)O hypermetallic oxides. Previous ab initio calculations have shown that MgOMg has a linear (1)Σ(g)+ ground electronic state and a very low lying first excited triplet electronic state that is also linear; the triplet state has (3)Σ(u)+ symmetry. No gas phase spectrum of this molecule has been assigned, and here we simulate the infrared absorption spectrum for both states. We calculate the three-dimensional potential energy surface, and the electric dipole moment surfaces, of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions with a cc-pCVQZ basis set. A variational MORBID calculation using our potential energy and dipole moment surfaces is performed to determine rovibrational term values and to simulate the infrared absorption spectrum of the two states. We also calculate the dipole polarizability of both states at their equilibrium geometry in order to assist in the interpretation of future beam deflection experiments. Finally, in order to assist in the analysis of the electronic spectrum, we calculate the vertical excitation energies, and electric dipole transition matrix elements, for six excited singlet states and five excited triplet states using the state-average full valence CASSCF-MRCISD/aug-cc-pCVQZ procedure.

Weeding the Cosmos – FIR synchrotron spectroscopy of methanol at the Canadian Light Source

New astronomical facilities such as HIFI on the Herschel Space Observatory, the ALMA sub-mm telescope array and the SOFIA airborne infrared (IR) telescope will yield spectra from interstellar and protostellar sources with vastly increased sensitivity, resolution and frequency coverage. This creates the need for major enhancements to laboratory databases for the particularly abundant and widespread molecular species known as interstellar “weeds” in order to model and account for their lines in observed spectra in the search for new and more exotic interstellar molecular “flowers”. With its large-amplitude internal torsional motion, methanol has particularly rich spectra throughout the THz and far-infrared regions and, being widely distributed throughout the galaxy, is perhaps the most notorious interstellar weed. We have recorded new spectra for CH 3OH on the high-resolution Fourier transform spectrometer on the Far-IR beamline at the Canadian Light Source synchrotron facility. New sub-band assignments for CH 3OH are reported at high rotational and/or torsional quantum number, allowing term values for a number of new torsion–rotation substates to be determined. The aim of the program is to extend quantum number coverage of the data, improve our understanding of the energy level structure, and provide the astronomical community with better databases and models of the spectral patterns with greater predictive power for a range of astrophysical conditions.

Accurate calculations and assignments of above-barrier states of [formula omitted] up to [formula omitted

The results of full variational calculations for highly excited rovibrational states of H 3 + are presented. The computed data have been adjusted, by comparison with experiment, to account for the neglect of non-adiabatic coupling in the calculations and for inaccuracies of the potential energy surface. Most data have been assigned by spectroscopic quantum numbers. Detailed tables of term values for J ⩽ 2 are provided. Some hitherto unassigned experimental lines could be identified.

High-resolution synchrotron-based Fourier transform spectroscopy of in the 120–350 cm−1 far-infrared region

The Fourier transform spectrum of the isotopologue of methanol has been recorded in the 120–350 cm−1 far-infrared region at a resolution of 0.00096 cm−1 using synchrotron source radiation at the Canadian Light Source. The study, motivated by astrophysical applications, is aimed at generating a sufficiently accurate set of energy level term values for the ground vibrational state to allow prediction of the centres of the quadrupole hyperfine multiplets for astronomically observable sub-millimetre transitions to within an uncertainty of a few MHz. To expedite transition identification, a new function was added to the Ritz program in which predicted spectral line positions were generated by an adjustable interpolation between the known assignments for the and isotopologues. By displaying the predictions along with the experimental spectrum on the computer monitor and adjusting the predictions to match observed features, rapid assignment of numerous sub-bands was possible. The least squares function of the Ritz program was then used to generate term values for the identified levels. For each torsion-K-rotation substate, the term values were fitted to a Taylor-series expansion in powers of J(J + 1) to determine the substate origin energy and effective B-value. In this first phase of the study we did not attempt a full global fit to the assigned transitions, but instead fitted the sub-band J-independent origins to a restricted Hamiltonian containing the principal torsional and K-dependent terms. These included structural and torsional potential parameters plus quartic distortional and torsion–rotation interaction terms.

Direct excitation of the “dark”b3Πstate predicted by deperturbation analysis of theA1Σ+−b3Πcomplex in KCs

The diode-laser-induced fluorescence spectra $b {}^{3}{\ensuremath{\Pi}}_{\ensuremath{\Omega}=0}^{+}\ensuremath{\rightarrow}{X}^{ 1}{\ensuremath{\Sigma}}^{+}$ originated from the rovibronic levels of the ``dark'' triplet $b {}^{3}{\ensuremath{\Pi}}_{\ensuremath{\Omega}=0}^{+}$ state of KCs dimers were recorded with a Fourier transform spectrometer with a resolution of 0.03 cm${}^{\ensuremath{-}1}$. Term values of 30 rovibronic levels $({v}_{b0}^{*}\ensuremath{\in}[14,18];{J}^{\ensuremath{'}}\ensuremath{\in}[47,134])$ below the minimum of perturbing $A {}^{1}{\ensuremath{\Sigma}}^{+}$ state were determined with 0.003--0.01 cm${}^{\ensuremath{-}1}$ uncertainty. The optimal excitation and detection lines for very weak spin-forbidden $b {}^{3}{\ensuremath{\Pi}}_{\ensuremath{\Omega}=0}^{+}\ensuremath{-}{X}^{ 1}{\ensuremath{\Sigma}}^{+}$ transitions have been properly predicted in the framework of the coupled-channels deperturbation analysis recently performed for the singlet-triplet $A {}^{1}{\ensuremath{\Sigma}}^{+}\ensuremath{-}b {}^{3}{\ensuremath{\Pi}}_{\ensuremath{\Omega}=0,1,2}^{+}$ complex [A. Kruzins et al., Phys. Rev. A 81, 042509 (2010)]. The lowest observed triplet level has only 8.6$%$ of singlet admixture.

The 480 nm system of KRb: 13Δ1, 41Σ+, and 51Σ+States

We have investigated the KRb 480 nm system by mass-resolved resonance enhanced two-photon ionization in a cold molecular beam. The 1 (3)Delta(1), 4 (1)Sigma(+), and 5 (1)Sigma(+) <-- X (1)Sigma(+) transitions have been identified. For the 1 (3)Delta(1) and 5 (1)Sigma(+) states, the electronic term values and vibrational constants are determined experimentally for the first time. Potential energy curves of the 4 (1)Sigma(+) and 5 (1)Sigma(+) states undergo multiple avoided crossings with nearby (1)Sigma(+) states in the observed spectral region. For the 4 (1)Sigma(+) state, a vibrational numbering of the experimentally observed levels is suggested. Anomalies in vibronic structures of the 4 (1)Sigma(+) and 5 (1)Sigma(+) states are understood by comparison with high-level ab initio calculations currently available. The avoided crossing energies are also experimentally estimated.

Discriminant Laplacian Embedding

Many real life applications brought by modern technologies often have multiple data sources, which are usually characterized by both attributes and pairwise similarities at the same time. For example in webpage ranking, a webpage is usually represented by a vector of term values, and meanwhile the internet linkages induce pairwise similarities among the webpages. Although both attributes and pairwise similarities are useful for class membership inference, many traditional embedding algorithms only deal with one type of input data. In order to make use of the both types of data simultaneously, in this work, we propose a novel Discriminant Laplacian Embedding (DLE) approach. Supervision information from training data are integrated into DLE to improve the discriminativity of the resulted embedding space. By solving the ambiguity problem in computing the scatter matrices caused by data points with multiple labels, we successfully extend the proposed DLE to multi-label classification. In addition, through incorporating the label correlations, the classification performance using multi-label DLE is further enhanced. Promising experimental results in extensive empirical evaluations have demonstrated the effectiveness of our approaches.

Revised molecular constants and term values for the X 2Π state of CH

An improved set of molecular constants and term values are given for the X 2Π ( v = 0–5) state of the CH radical. They are derived from a fit of previously published data and additional lines taken from infrared solar spectra recorded on orbit and from new laboratory IR emission data.

The predicted infrared spectrum of the hyperberyllium molecule BeOBe in its [formula omitted] and [formula omitted] electronic states

Hypermetallation is a concept that applies to molecules having metal stoichiometries that exceed normal valence, and BeOBe is just one example of such a molecule. Previous ab initio calculations and spectroscopic studies have shown that BeOBe has a linear 1 Σ g + ground electronic state and a very low lying 3 Σ u + first excited electronic state. As the gas phase infrared spectrum of this molecule is unknown, we simulate such absorption spectra for both of these electronic states. To this end, we calculate the three-dimensional potential energy surfaces and the electric dipole moment surfaces of each of the two states using a multireference configuration interaction (MRCISD) approach based on full-valence complete active space self-consistent field (FV-CASSCF) wavefunctions. This is followed by variational MORBID calculations, using our potential energy and dipole moment surfaces, in order to determine rovibrational term values and to simulate the infrared absorption spectrum of both the singlet and triplet states. We also calculate the dipole polarizability for both states at their equilibrium geometry, as this is of interest for probing the molecule in future beam deflection experiments.