Results 251 to 260 of about 129,793 (295)
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Journal of Chemical Physics, 1998
The convergence of Mo/ller–Plesset perturbation expansions (MP2–MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N2, CO, and F2) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than ...
Thom H Dunning, Kirk A Peterson
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The convergence of Mo/ller–Plesset perturbation expansions (MP2–MP4/MP5) for the spectroscopic constants of a selected set of diatomic molecules (BH, CH, HF, N2, CO, and F2) has been investigated. It was found that the second-order perturbation contributions to the spectroscopic constants are strongly dependent on basis set, more so for HF and CO than ...
Thom H Dunning, Kirk A Peterson
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Molecular screening and spectroscopic constants
International Journal of Quantum Chemistry, 2009The use of a semi-empirically determined orbital exponent is investigated in a 4-electron energy calculation of LiH. The results are compared to those of a 2-electron calculation by the same semi-empirical method. Selected spectroscopic constants are also calculated from the energy dependence upon internuclear distance.
Jess Thompson +2 more
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Molecular spectroscopic constants of O2(B3Σ−): The upper state of the Schumann-Runge bands
Journal of Molecular Spectroscopy, 1986Abstract Spectroscopic constants of the B3Σu− state of O2 for 0 ≤ v′ ≤ 17 have been determined from the experimental data of K. Yoshino, D. E. Freeman, and W. H. Parkinson [J. Phys. Chem. Ref. Data 13, 207–227 (1984)] on the high-resolution absorption spectrum of the Schumann-Runge bands.
Cheung, ASC +3 more
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Interpolated values of spectroscopic constants of asymmetric alkali molecules and molecular ions
The Journal of Chemical Physics, 1975With a very simple interpolation procedure, a number of fundamental spectroscopic constants (ground-state energies, equilibrium distances, force constants, and frequencies) for asymmetric alkali molecules and alkali molecular ions are estimated, starting from the corresponding values of the symmetric molecules and ions.
P. Cavaliere, G. Ferrante, L. Lo Cascio
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Journal of Molecular Spectroscopy, 1984
A new determination of the potential energy function of the carbon dioxide molecule from its vibrorotational spectrum is presented. Starting from the previous determination made by A. Chedin [J. Mol. Spectrosc. 76, 430–491 (1979)] and from a significantly larger set of updated experimental data, the new potential is shown to provide a better agreement ...
Alain Chedin, Jean-Luc Teffo
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A new determination of the potential energy function of the carbon dioxide molecule from its vibrorotational spectrum is presented. Starting from the previous determination made by A. Chedin [J. Mol. Spectrosc. 76, 430–491 (1979)] and from a significantly larger set of updated experimental data, the new potential is shown to provide a better agreement ...
Alain Chedin, Jean-Luc Teffo
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Theoretical study of spectroscopic constants and molecular properties of rare‐gas diatomic cations
International Journal of Quantum Chemistry, 2006AbstractAb initio and density functional methods are applied to study the spectroscopic constants and molecular properties of the diatomic cations He, Ne, Ar, HeNe+, and HeAr+. Among these cations, HeAr+ is found to be weakly bound and its spectroscopic constants are calculated using the Lennard‐Jones potential.
N. C. Bera, I. Bhattacharyya, A. K. Das
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Journal of Molecular Structure, 1981
Abstract Microwave spectra of thionyl chloride, SO35Cl2 and SO35Cl37Cl, in the frequency range 8–25 GHz have been analyzed. The rotational constants have been obtained from the low J transition frequencies. The rS coordinates of Cl atoms and the ro structure have been evaluated with some assumptions: r(S-O) = 1.435 ± 0.011± A, r(S—Cl) = 2.072 0.005 A,
Sigenari Suzuki +5 more
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Abstract Microwave spectra of thionyl chloride, SO35Cl2 and SO35Cl37Cl, in the frequency range 8–25 GHz have been analyzed. The rotational constants have been obtained from the low J transition frequencies. The rS coordinates of Cl atoms and the ro structure have been evaluated with some assumptions: r(S-O) = 1.435 ± 0.011± A, r(S—Cl) = 2.072 0.005 A,
Sigenari Suzuki +5 more
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Higher order spectroscopic constants and ionic potentials in molecular spectroscopy
Journal of Molecular Structure: THEOCHEM, 1983Ionic Kratzer-type potentials (such as the Varshni V-potential) are shown to be consistent with all observed lower- and higher-order spectroscopic constants αe, ωeχe, βe and γe for over thirty diatomics of widely differing ionic characters. All higher Dunham coefficients can be derived from the first, which is itself related to the force constant.
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