Spin and charge densities from the Hiller-Sucher-Feinberg identity: H2 and BeH
✍ Scribed by Kazuhiro Ishida
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 394 KB
- Volume
- 158
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Spm and charge densities at the nucleus are computed for the X 'Cl state of the H: molecular ion at the Hartree-Fock level and for the X 'xi state of BeH at the configuration-interaction (CI-SD) level using the Hiller-SucherrFeinberg (HSF) identity. For Hi, the calculated value of the HSF spin density, 0.2097 bohri', is m excellent agreement with the experimental value of 0.209498 bohrr". For BeH the calculated values of 0.306 bohr-' at Be and 0.0436 bohrr' at H are in excellent agreement with the experimental values of 0.317 and 0.0434 b&r', respectively. It can be shown that a good spin density is obtained with only a moderate-size U-SD calculation when using the present global operator.