The static polarizabilities, or, of various xanthone analogues (1-19) were estimated by ab initio molecular orbital calculations using the coupled perturbed Hartree-Fock (CPHF) method. The influence of basis sets on the calculated values was examined in detail and the reliability of the ECP approach
Ab initio ‘CLOPPA’ decomposition of the static molecular polarizability tensor
✍ Scribed by GIRIBET, By CLAUDIA G.; DOLORES DEMARCO, MA.; RUIZ DE AZUA, MARTIN C.; CONTRERAS, RUBEN H.
- Book ID
- 126584069
- Publisher
- Taylor and Francis Group
- Year
- 1997
- Tongue
- English
- Weight
- 189 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0026-8976
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