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Theoretical Study of the CH 3 NO 2 Unimolecular Decomposition Potential Energy Surface

โœ Scribed by Hu, Wen-Fang; He, Tian-Jing; Chen, Dong-Ming; Liu, Fan-Chen

Book ID
127287162
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
122 KB
Volume
106
Category
Article
ISSN
1089-5639

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Theoretical study of the structure and u
Theoretical study of the structure and unimolecular decomposition pathways of ethyloxonium, [CH3CH2OH2]+
โœ David J. Swanton; David C. J. Marsden; Leo Radom ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 707 KB

Ab initio molecular orbital calculations with split-valence plus polarization basis sets and incorporating valenceelectron correlation have been performed to determine the equilibrium structure of ethyloxonium (I CH,CH,OH, 1 +) and examine its modes of unimolecular dissociation. An asymmetric struct