High-Level Rovibrational Calculations on Ketenimine.

ABSTRACT: From an astrochemical point of view ketenimine (CH₂CNH) is a complex organic molecule (COM) and therefore likely to be a building block for biologically relevant molecules. Since it has been detected in the star-forming region Sagittarius B2(N), it is of high relevance in this field. Although experimental data are available for certain bands, for some energy ranges such as above 1200 cm^-1 reliable data virtually do not exist. In addition, high-level ab initio calculations are neither reported for ketenimine nor for one of its deuterated isotopologues. In this paper, we provide for the first time data from accurate quantum chemical calculations and a thorough analysis of the full rovibrational spectrum. Based on high-level potential energy surfaces obtained from

SUBMITTER: Tschope M 

PROVIDER: S-EPMC7873934 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature