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Ab Initio Study of the Electronic Structure of XSO and XSO 2 (X = F, Cl) Radicals

โœ Scribed by Li, Zhuangjie


Book ID
126814946
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
187 KB
Volume
101
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES


Ab initio studies of X -3 and X 3 (X=F,
โœ Wright, Timothy G.; Lee, Edmond P.F. ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Taylor and Francis Group ๐ŸŒ English โš– 1011 KB
Ab initio studies on the structures and
โœ Huayu Qiu; Conghao Deng ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 304 KB

The potential energy surface of the singlet carbenoid H2CLiCI has been examined using ab initio methods including electron correlation. The 6-31G \* basis set was used for all geometry optimizations. Three equilibrium structures and two isomeric transition states were located, but only the lowest en