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
โฆ LIBER โฆ
The ab Initio Prediction of Energy Levels of Large-Amplitude Motions for Disiloxane
โ Scribed by J. Koput
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 667 KB
- Volume
- 160
- Category
- Article
- ISSN
- 0022-2852
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