Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
84 (1986), S. 6312-6314
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We have calculated the one-electron orbital energies and the total ground-state energy of a distorted silane molecule as a function of bond angle, using the SCF-Xα-SW technique. We find significant increases in the energy of the highest occupied molecular orbital as the bond angle deviates from its tetrahedral value in either direction. The total energy exhibits a shallow minimum for tetrahedral symmetry.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.450775
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