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Quasi-symmetric top molecule approach to the rotational-vibrational problem of CH3XY molecules: Application to CH3C15N

โœ Scribed by J. Koput

Book ID
107802259
Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
696 KB
Volume
104
Category
Article
ISSN
0022-2852

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On the electronic origins of barriers to methyl rotation: CNDO/2 calculations on (CH3)2XHn (X = C, Si, N, P, O, S) molecules
โœ G. Robinet; C. Leibovici; J.-F. Labarre ๐Ÿ“‚ Article ๐Ÿ“… 1972 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 605 KB

## CNDO calculations are performed for the homogeneous series of (CI13)2XH,I compounds (X = C, Si, N, P. 0, S) in order to dererminc the molecular equilibrium configuration. In agreement with available experimental data, for aI1 investigated molecules, the theoretical energy minimum is found for