Ab initio calculation of the static structural properties of Be
β Scribed by M.Y. Chou; Pui K. Lam; Marvin L. Cohen
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 251 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0038-1098
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π SIMILAR VOLUMES
Ab initio SCF Hartree-Fcck calculations were cxried out on the reaction of triplet state beryllium atoms with methane using uniform quality SG basis sets extended with polarization functions. The hydrogen abstraction reaction to give BeH(\*z) + CH~<\*~) is computed to be exothermic by 2.6 kcal/moIe
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