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A theoretical study of the rotational structure of the ϵ(0,0) band of NO
Author(s) -
Velasco A. M.,
Lavín C.,
Martin I.,
Vega M. V.,
PitarchRuiz J.,
SánchezMarín J.
Publication year - 2009
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.22121
Subject(s) - molecule , quantum chemical , quantum chemistry , electronic structure , ultraviolet , quantum , chemistry , vacuum ultraviolet , absorption (acoustics) , atomic physics , computational chemistry , molecular physics , physics , quantum mechanics , optics , organic chemistry , supramolecular chemistry
This study has been focused on the ϵ(0,0) band of the nitric oxide molecule, associated with the absorption electronic transition D 2 Σ + ←X 2 Π, in the energetic vacuum ultraviolet region. A temperature of 295 K has been considered. The Molecular Quantum Defect Orbital (MQDO) methodology, with which reliable spectroscopic data have been reached in the γ(0,0), δ(0,0), and δ(1,0) bands of the same molecule, has also been used for these calculations. We hope that the present results might be of straightforward use in atmospheric and interstellar chemistry. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010