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Ab initio rotational constants of interstellar species: Cyanoacetylene hydrogenated derivatives
Author(s) -
Arnau Arturo,
Silla Estanislao,
Tuñón Iñaki
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560460202
Subject(s) - cyanoacetylene , ab initio , dipole , computational chemistry , rotational spectroscopy , chemistry , astrochemistry , ab initio quantum chemistry methods , rotational transition , interstellar medium , atomic physics , physics , molecule , angular momentum , quantum mechanics , organic chemistry , galaxy
By means of ab initio calculations, the rotational constants and dipole moments of H n C 3 N ( n = 1, 3, 5, 7, and 9) species have been calculated at the HF / 6‐31 G * level of theory. Selected cases have been also calculated at the MP 2/6‐31 G * level and the influence of calculation level on rotational constant values is briefly discussed. Some of these species were discovered in the interstellar medium, while others have still not been detected there, although their existence is very probable. The results given here could help in their detection. © 1993 John Wiley & Sons, Inc.