Multimode calculations of rovibrational energies of C₂H₄ and C₂D₄

摘要

MULTIMODE calculations of low-lying rovibrational energies are reported for C₂H₄ and C₂D₄ for total angular momentum J = 0 and 1. The calculations are compared with recent benchmark ones for C₂H₄ J = 0 [G. Avila and T. Carrington, Jr. J. Chem. Phys. 135, 064101 (2011)] and shown to be highly accurate and roughly two orders of magnitude faster. Calculations of rotation constants for the twelve fundamentals for both C₂H₄ and C₂D₄ are reported.View full textDownload full textKeywordsEthane, rovibrational, ab initio, MULTIMODERelated var addthis_config = { ui_cobrand: "Taylor & Francis Online", services_compact: "citeulike,netvibes,twitter,technorati,delicious,linkedin,facebook,stumbleupon,digg,google,more", pubid: "ra-4dff56cd6bb1830b" }; Add to shortlist Link Permalink http://dx.doi.org/10.1080/00268976.2012.669504