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Electronic transition moment with spin‐orbit coupling of the molecular ion KRb +
Author(s) -
Korek M.,
Younes G.
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.20194
Subject(s) - ab initio , wave function , ion , coupling (piping) , eigenvalues and eigenvectors , atomic physics , chemistry , ab initio quantum chemistry methods , symmetry (geometry) , spin (aerodynamics) , electronic structure , molecular electronic transition , spin–orbit interaction , polyatomic ion , physics , computational chemistry , quantum mechanics , molecule , excited state , materials science , thermodynamics , geometry , mathematics , metallurgy
By using the electronic wave functions obtained from an ab initio calculation, including the spin‐orbit coupling, the electronic transition moments have been investigated for two bound states of symmetry Ω = 1/2 and Ω = 3/2 of the molecular ion KRb + . Based on a canonical functions approach for the determination of the vibrational wave functions, the matrix elements have been calculated for the bound states considered for v = 0, 10, 20 with v ′‐ v = 0, 1, 2, …, 6; by using the same canonical approach, the eigenvalues and abscissas of the corresponding turning points ( r min and r max ) have been investigated for these states that obtained from a theoretical ab initio calculation up to v = 105. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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