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
Dynamical symmetric group approach to potential energy surface of molecule O3
β Scribed by Yujun Zheng; Shiliang Ding
- Publisher
- Springer
- Year
- 2000
- Tongue
- English
- Weight
- 199 KB
- Volume
- 45
- Category
- Article
- ISSN
- 1001-6538
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