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A G1 ab initio MO study of the distonic ions H2COSi+ and their isomers

✍ Scribed by A. Luna; O. Mó; M. Yáñez

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
398 KB
Volume
197
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ab initio molecular orbital calculations at the Gl level have been used to examine the structure and relative stabilities of the H#ZOSi+ molecular ions. Our results show that the two most stable species correspond to a distonic and to a non-d&tonic ion, the former being 6.7 kcal/mol more stable than the latter, in agreement with recent experimental findings. We have also found that rearrangements in some isomers are accompanied by a dramatic electronic redistribution, which affect their distonic character. An estimation of the relative stability of the quadruplet states is also presented.

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