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Ab initio study of the reorganization barrier for bent triatomic species

✍ Scribed by Dongju Zhang; Fangzhen Liang; Dacheng Feng; Chengbu Liu

Book ID
108313162
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
83 KB
Volume
317
Category
Article
ISSN
0009-2614

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The rotatxonal energy btier in carbonyIyiide CH~OCH~ IS studied using RHF CI calculations J&pending on the sizi, of the CS and the basis set (STO-3G and 4-31G), values m the iange 13-17 kcal/molare found. At this level of calcuhtion. the rmd-point of the isomenzatzon process can be mainly described