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Extension of the molecular quantum defect orbital methodology to the calculation of intensities and lifetimes for vibronic transitions within electronic Rydberg series of NO
Author(s) -
Velasco A. M.,
Bustos E.,
Martín I.,
Lavín C.
Publication year - 2004
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.20031
Subject(s) - quantum defect , rydberg formula , vibronic spectroscopy , series (stratigraphy) , molecular orbital , atomic physics , transition dipole moment , chemistry , quantum , molecular electronic transition , radiative transfer , spin (aerodynamics) , electronic structure , physics , quantum mechanics , excited state , molecule , ionization , ion , paleontology , biology , thermodynamics
Expressions relating explicitly the radiative lifetimes of vibronic states to the electronic transition moment and the absorption oscillator strengths for spin‐allowed transitions have been developed for the first time within the molecular quantum defect orbital (MQDO) methodology. Application to the intensities of the γ ( A 2 Σ + ← X 2 Π), ε ( D 2 Σ + ← X 2 Π), and ( D 2 Σ + ← A 2 Σ + ) bands of NO, which are known to be of relevance in atmospheric studies, has been made. The MQDO results are in excellent accord with the measurements available in the literature. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004