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FOTOS applied to molecules: Oscillator strengths in H 2 O
Author(s) -
Nicolaides C. A.,
Theodorakopoulos G.
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.560180834
Subject(s) - statistical physics , basis (linear algebra) , basis set , physics , order (exchange) , set (abstract data type) , molecule , quantum mechanics , mathematics , computer science , geometry , economics , programming language , finance
We have applied in an approximate way the First‐Order Theory of Oscillator Strengths (FOTOS) to the calculation of oscillator strengths for four transitions in H 2 O. The main approximations (to the full theory) involve the use of a nonoptimized common basis set for initial and final states and the use of a monoconfigurational zero‐order vector. Our results, obtained from small configuration interaction (CI) calculations of the order of 40 × 40, compare very well with very large and accurate MRD‐CI calculations by Buenker and Peyerimhoff and with experiment. It is pleasing to see that the FOTOS quantitative analysis of photoabsorption processes remains valid and accurate for molecules as well as for atoms.