Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O

R. Phillips; R.J. Buenker

doi:10.1016/0009-2614(87)80322-6

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Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O

Journal article

Peer reviewed

Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O

R. Phillips and R.J. Buenker

Chemical Physics Letters, Vol.137(2), pp.157-161

1987

DOI: https://doi.org/10.1016/0009-2614(87)80322-6

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Abstract

The oscillator strength for the A1B1-X1A1 transition of water is computed by means of ab initio MRD CI calculations employing a variety of AO basis sets. The advantages of carrying out a large CI computation are emphasized in this work, withy fL and fv values of 0.0500 and 0.0576 resulting from the most extensive treatment, as compared to experimental values for these quantities of 0.046 and 0.060 ±0.006.

Details

Title: Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O
Authors/Creators: R. Phillips (Author/Creator)
R.J. Buenker (Author/Creator)
Publication Details: Chemical Physics Letters, Vol.137(2), pp.157-161
Publisher: Elsevier
Identifiers: 991005544837107891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

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Citation topics: 2 Chemistry; 2.15 Physical Chemistry; 2.15.3 Quantum Chemistry
Web Of Science research areas: Chemistry, Physical; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry