Ab initio MO studies on disilane radical anion
β Scribed by Tsukasa Tada
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 512 KB
- Volume
- 173
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Ab initio molecular orbital calculations at the QCISD (T) /6-3 1 G\* level on the isomers of Si2BH3 indicate the global minimum to be a hydrogen-bridged structure with 2x electron delocalization and planar tetra coordination around boron. Disilaborirene, analogous to borirene, lies slightly higher i
Ab initio SCF calculations with the 6 -3 1 ~ basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable differ
Butalene as a structural isomer of pbenxyne has been studied by using an ab initio GVB wavefunction. The geometry of butalene, which is shown to be almost rectangular, is first optimized as a local minimum on the energy surface at the ab initio level. However, the energy barrier of conversion to p-b