A global view of isotopic effects on ro-vibrational spectra of six-atomic molecules: a case study of eleven ethylene species

Abstract

Complete theoretical description of isotopic effects on the rotationally resolved spectra of 11 ethylene isotopologues.

Total internal partition sums for the HITRAN2020 database

“…The TIPS for 12 C2H4 and 12 CH2 13 CH2 were recalculated from 1-5000 K using the 2014 Codata constants. The rotational constants are from Tan et al [106] and [107], respectively, and for Qrot with the constants of Herbin et al [111] and Qvib calculated using the HOA with the vibrational constants of Viglaska et al [112]. The 296 K partition sums calculated in this work are in a good agreement with the ab initio direct sum results of Rey et al [113] for 12 C2H4 , the difference being of 0.4% .…”

Hybrid radical-polar pathway for excision of ethylene from 2-oxoglutarate by an iron oxygenase

“…2B). The peaks at 727 and 988 cm −1 arise from trans -1,2-[ 2 H 2 ]-ethylene, and the peak at 842 cm −1 from the cis isomer ( 18 , 19 ). Omission of EFE or use of unlabeled 2OG instead of (3 S ,4 R )-[ 2 H 2 ]-2OG eliminated these FTIR absorption peaks, with the latter substitution producing a peak from unlabeled ethylene.…”

New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

“…Concerning the nuclear motion calculations, our variational computer code TENSOR 9−11 has been adapted to molecules exhibiting one large-amplitude motion. 12 This code was initially designed for the treatment of rigid molecules, which was applied with success to the construction of accurate spectroscopic line lists (see, e.g., CH 4 , 13−15 CF 4 , 16 PH 3 , 17 NF 3 , 18 C 2 H 4 , 19 and SF 6 20 ). Concerning the ab initio calculations, the MOLPRO, 2 1 , 2 2 MRCC, 2 3 , 2 4 and CFOUR 25,26 packages have been considered in this work.…”

“…This code was initially designed for the treatment of rigid molecules, which was applied with success to the construction of accurate spectroscopic line lists (see, e.g. , CH 4 , − CF 4 , PH 3 , NF 3 , C 2 H 4 , and SF 6 ). Concerning the ab initio calculations, the MOLPRO, , MRCC, , and CFOUR , packages have been considered in this work.…”