Multimode calculations of rovibrational energies of C2H4 and C2D4
作者： Stuart Carter , Joel M. Bowman , Nicholas C. Handy
DOI: 10.1080/00268976.2012.669504
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摘要: MULTIMODE calculations of low-lying rovibrational energies are reported for C2H4 and C2D4 total angular momentum J = 0 1. The compared with recent benchmark ones [G. Avila T. Carrington, Jr. J. Chem. Phys. 135, 064101 (2011)] shown to be highly accurate roughly two orders magnitude faster. Calculations rotation constants the twelve fundamentals both reported.
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