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Title: Rovibrational spectroscopic constants and fundamental vibrational frequencies for isotopologues of cyclic and bent singlet HC{sub 2}N isomers

Through established, highly accurate ab initio quartic force fields, a complete set of fundamental vibrational frequencies, rotational constants, and rovibrational coupling and centrifugal distortion constants have been determined for both the cyclic 1 {sup 1} A' and bent 2 {sup 1} A' DCCN, H{sup 13}CCN, HC{sup 13}CN, and HCC{sup 15}N isotopologues of HCCN. Spectroscopic constants are computed for all isotopologues using second-order vibrational perturbation theory (VPT2), and the fundamental vibrational frequencies are computed with VPT2 and vibrational configuration interaction (VCI) theory. Agreement between VPT2 and VCI results is quite good, with the fundamental vibrational frequencies of the bent isomer isotopologues in accord to within a 0.1-3.2 cm{sup –1} range. Similar accuracies are present for the cyclic isomer isotopologues. The data generated here serve as a reference for astronomical observations of these closed-shell, highly dipolar molecules using new, high-resolution telescopes and as reference for laboratory studies where isotopic labeling may lead to elucidation of the formation mechanism for the known interstellar molecule: X {sup 3} A' HCCN.
Authors:
; ;  [1] ;  [2]
  1. NASA Ames Research Center, Moffett Field, CA 94035-1000 (United States)
  2. SETI Institute, 189 Bernardo Avenue, Suite 100, Mountain View, CA 94043 (United States)
Publication Date:
OSTI Identifier:
22341890
Resource Type:
Journal Article
Resource Relation:
Journal Name: Astrophysical Journal; Journal Volume: 778; Journal Issue: 2; Other Information: Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
79 ASTROPHYSICS, COSMOLOGY AND ASTRONOMY; ACCURACY; CONFIGURATION INTERACTION; COUPLING; ISOMERS; LABELLING; MOLECULES; PERTURBATION THEORY; RESOLUTION; TELESCOPES