Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O
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Phillips, R. and Buenker, R.J. (1987) Factors involved in the accurate calculation of oscillator strengths: the A1B1-X1A1 transition of H2O. Chemical Physics Letters, 137 (2). pp. 157-161.
Link to Published Version: http://dx.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.
| Item Type: | Journal Article |
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| Publisher: | Elsevier |
| URI: | http://researchrepository.murdoch.edu.au/id/eprint/12274 |
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