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ROVIBRATIONAL SPECTROSCOPIC CONSTANTS AND FUNDAMENTAL VIBRATIONAL FREQUENCIES FOR ISOTOPOLOGUES OF CYCLIC AND BENT SINGLET HC2N ISOMERS.

Authors :
Inostroza, Natalia
Fortenberry, Ryan C.
Huang, Xinchuan
Lee, Timothy J.
Source :
Astrophysical Journal; 12/1/2013, Vol. 778 Issue 2, p160-166, 7p
Publication Year :
2013

Abstract

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 <superscript>1</superscript>A′ and bent 2 <superscript>1</superscript>A′ DCCN, H<superscript>13</superscript>CCN, HC<superscript>13</superscript>CN, and HCC<superscript>15</superscript>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<superscript>–1</superscript> 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<superscript>3</superscript>A′ HCCN. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
0004637X
Volume :
778
Issue :
2
Database :
Complementary Index
Journal :
Astrophysical Journal
Publication Type :
Academic Journal
Accession number :
94289308
Full Text :
https://doi.org/10.1088/0004-637X/778/2/160