Generalized oscillator-strength calculations for some low-lying excited states of H[sub 2] using a high-accuracy configuration-interaction wave function
Journal Article
·
· Physical Review A; (United States)
- Department of Physics, National Central University, Chung-li (Taiwan)
- Department of Chemistry, Indiana University, Bloomington, Indiana 47405 (United States)
The full configuration-interaction (CI) method using elliptical basis functions has been used to calculate the wave function for a few of the lower [sup 1,3][Sigma][sub [ital g]] and [sup 1,3][Sigma][sub [ital u]] excited states. This computational method gives the best wave functions to date for the [ital GK](3 [sup 1][Sigma][sub [ital g]]) and [ital e](2 [sup 3][Sigma][sub [ital u]]) excited states at an internuclear distance [ital R]=1.5 a.u., without using explicitly correlated basis functions, i.e., James-Coolidge or Hylleraas-type basis functions. Using these excited-state wave functions, accurate generalized oscillator strengths for excitation to a few of the lower excited states at [ital R]=1.4 a.u. are calaculated and given for comparison with other calculations reported elsewhere. It is found that the effect of the ground-state electron correlation is important for excitation to the lowest excited states, but it becomes less significant for excitation to still higher excited states. It is concluded that the CI method and the computation technique presented here is the most practical and accurate one for studying the inelastic scattering by H[sub 2] of fast, charged particles or the electron-impact spectroscopy of H[sub 2].
- OSTI ID:
- 6381663
- Journal Information:
- Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 48:1; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
Similar Records
Born-Oppenheimer potential for H{sub 2}
Studies of molecular Rydberg states by Schwinger variational-quantum defect methods: Application to molecular hydrogen
Accurate electronic energies of He/sup + +//sub 2/
Journal Article
·
Wed Sep 15 00:00:00 EDT 2010
· Physical Review. A
·
OSTI ID:21450544
Studies of molecular Rydberg states by Schwinger variational-quantum defect methods: Application to molecular hydrogen
Journal Article
·
Mon Nov 30 23:00:00 EST 1992
· Journal of Chemical Physics; (United States)
·
OSTI ID:7198540
Accurate electronic energies of He/sup + +//sub 2/
Journal Article
·
Sat Oct 01 00:00:00 EDT 1977
· Phys. Rev., A; (United States)
·
OSTI ID:7082687