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Ab initio potential energy surfaces for the large-amplitude motions of quasi-symmetric top molecules: CH3NCS and SiH3NCO

โœ Scribed by Jacek Koput

Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
569 KB
Volume
259
Category
Article
ISSN
0009-2614

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Ab initio potential energy surfaces of l
Ab initio potential energy surfaces of large-amplitude motions for quasi-symmetric top molecules: CH3NCO
โœ Jacek Koput ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 503 KB

The potential energy surface of methyl isocyanate, CH3NCO , has been investigated in quantum mechanical ab initio calculations at the SCF, MP2-MP4, and CCSD(T) levels of theory. The total energy of the molecule was calculated as a function of the coordinates of the two large-amplitude motions: the C