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Photoabsorption processes in nitrous oxide and formaldehyde
Author(s) -
Martín I.,
Velasco A. M.,
Lavín C.,
Olalla E.,
Bustos E.
Publication year - 2001
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.1510
Subject(s) - photoionization , rydberg formula , chemistry , quantum defect , atomic physics , molecular orbital , atomic orbital , excitation , ionization , rydberg state , molecule , physics , quantum mechanics , ion , organic chemistry , electron
Absorption oscillator strengths and photoionization cross sections for electronic transitions involving Rydberg states that are relevant to the photochemistry of N 2 O and H 2 CO are reported. These compounds have been found to play an important role in the evolution of Earth's upper atmosphere. However, the difficulties encoutered in both laboratory measurements and theoretical calculations on the photoabsorption of these compounds are responsible for the scarcity of data in the literature. The present calculations have been performed with the molecular‐adapted quantum defect orbital (MQDO) method, of which the adequacy for this type of studies has recently been assessed. A comparative analysis of the photoabsorption intensities in the molecules and their constituting atoms has enabled us to predict the variation of the extent of atomic character of the molecular Rydberg orbitals with the degree of excitation. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001