ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
This paper presents a survey of published and unpublished ab initio calculations of the vibrational structures of the ten lowest electronic singlet states of the hydrogen molecule up to the H(n = 1) + H(n = 2) dissociation limit. The data are based on adiabatic potential functions (clamped-nuclei electronic energies and nuclear-mass-dependent diagonal corrections). Nonadiabatic coupling has been treated ab initio within the five states. of 1Λg+ symmetry (X,EF, GK, HH̄) and 1Σ+g I.1Πg. The accuracies of the theoretical energies are determined by comparisons with experimental data for H2, HD, and D2. The level shifts and predissociation probabilities of the excited 1Σ+g states, generated by nonadiabatic coupling with the discrete and continuous vibrational structure of the ground state, and radiative properties have also been calculated.
Additional Material:
1 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290207
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