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On the calculation of the hyperpolarizabilities of organic molecules by the sum over virtual excited states method
Author(s) -
Morley J. O.,
Pavlides P.,
Pugh D.
Publication year - 1992
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.560430105
Subject(s) - cndo/2 , excited state , molecule , chemistry , perturbation theory (quantum mechanics) , computational chemistry , parametrization (atmospheric modeling) , quantum chemistry , interpretation (philosophy) , tensor (intrinsic definition) , configuration interaction , molecular physics , atomic physics , quantum mechanics , physics , mathematics , organic chemistry , computer science , pure mathematics , supramolecular chemistry , radiative transfer , programming language
The version of time‐dependent perturbation theory commonly used in the calculation of the hyperpolarizabilities of organic molecules through an expansion over electronic excited states is briefly rederived by a direct method, simplified for application to the nonresonant case. The application of the method within the framework of semiempirical quantum theory and singly and doubly excited configuration interaction is described. A particular parametrization of the CNDO/S method (CNDO/VS) that has been successful in estimating molecular β values for polar aromatic molecules is reviewed. Applications of the method to the interpretation of the molecular and crystal second‐order properties of 2‐(α‐methylbenzylamino)‐5‐nitropyridine (MBANP) and to the calculation of the γ tensor for various types of conjugated compounds are given.