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Ab Initio and DFT Potential Energy Surfaces for Cyanuric Chloride Reactions

โœ Scribed by Pai, Sharmila V.; Chabalowski, Cary F.; Rice, Betsy M.


Book ID
121850968
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
259 KB
Volume
101
Category
Article
ISSN
1089-5639

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๐Ÿ“œ SIMILAR VOLUMES


Ab initio potential energy surface for t
โœ Betsy M. Rice; Harry E. Cartland; Cary F. Chabalowski ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 751 KB

An ab initio MP4 study has been made of the potential energy surface of the H + OCS reaction. Minima and saddle points leading to formation of OH +CS or SH + CO were found. Stationary points were located using the 6-31 G# basis set at the ROHF and UMP2 levels of theory, with energy refinements at th