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

✍ Scribed by Robin A. Phillips; Robert J. Buenker

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 466 KB
Volume: 137
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80322-6

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✦ Synopsis

The oscillator strength for the A 'B,-X 'A1 transition of water is computed by means of ab initio MRD CI calculations employing a variety of A0 basis sets. The advantages of carrying out a large CI computation are emphasized in this work, withfL andfv 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.

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