| Literature DB >> 29843513 |
Alexandre Faure1, François Lique2, Anthony J Remijan3.
Abstract
The inelastic cross sections and rate coefficients for the rotational excitation of methanimine (CH2NH) by cold H2 have been determined quantum mechanically based on a new highly correlated five-dimensional potential energy surface. This surface was fitted to more than 60 000 ab initio points with a root-mean-square error of ∼1-2 cm-1 in the region of the potential well whose depth is -374.0 cm-1. The rotationally inelastic rate coefficients have been combined with spectroscopic data to generate the nonequilibrium spectrum of CH2NH toward the interstellar molecular cloud Sgr B2(N). The transition 110 → 111 at 5.29 GHz is found to be inverted, and the predicted weak maser emission spectrum is in excellent agreement with new observations performed with the 100 m Green Bank Telescope.Entities:
Year: 2018 PMID: 29843513 DOI: 10.1021/acs.jpclett.8b01431
Source DB: PubMed Journal: J Phys Chem Lett ISSN: 1948-7185 Impact factor: 6.475