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Theoretical study of the Rydberg spectra of chemically relevant isovalent radicals
Author(s) -
Martín I.,
Velasco A. M.,
Lavín C.
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.1604
Subject(s) - radical , chemistry , quantum defect , rydberg formula , quantum chemical , spectral line , quantum , rydberg atom , computational chemistry , atomic physics , quantum chemistry , rydberg state , molecule , physics , quantum mechanics , ionization , organic chemistry , ion , electrode , electrochemistry
In the present work we have studied the Rydberg spectroscopic behavior of the CH 3 and SiH 3 isovalent radicals. The molecular‐adapted quantum defect orbital (MQDO) method has been employed in our calculations, which have been extended to the radicals' isolated central atoms, C and Si. The similarities observed between the intensities of analogous transitions in the atoms and the corresponding radicals have not only served the purpose of assessing the quality of our calculations but also offer some potential practical usefulness. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001