Ab initio molecular orbital calculations on some selected boron(I) hydrides
β Scribed by R. Daudel; C. Kozmutza; J.D. Goddard; I.G. Csizmadia
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 447 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0022-2860
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π SIMILAR VOLUMES
Ab initlo double zeta quality SCF MO calculations were carried out on the total energies of the lowest singlet states of oviranylidene and ethynol with full geometrical optimization. The lowest energy paths and energy barrters for the isomertzation of oxiranylidene to ketene and to formylmethylene w
an, Shanzi 71 0061, China 4Sch001 of Chemical Enginemng and M a t e d Science, Beijing Institute of Technology, Beijing 100081, China Abtract A6 mnmt w molecular orbital calculations of doubly negative charged Bl~H:~!D~) and neutral BitjHie(Td) have been done at the HF/631G level. They are predicted