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Vibrational versus electronic first hyperpolarizabilities of mono‐ and disubstituted benzenes: An ab initio coupled Hartree–Fock investigation
Author(s) -
Champagne Benoît
Publication year - 1997
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/(sici)1097-461x(1997)65:5<689::aid-qua35>3.0.co;2-v
Subject(s) - chemistry , hartree–fock method , ab initio , substituent , computational chemistry , ab initio quantum chemistry methods , atomic physics , molecule , stereochemistry , organic chemistry , physics
Static electronic and vibrational longitudinal first hyperpolarizabilities (β L e (0) and β L v (0)) of a series of mono‐ and disubstituted benzenes were calculated at the Hartree–Fock 6‐31G level by using coupled Hartree–Fock and the double harmonic oscillator approximations, respectively. Although the β L v (0)/β L e (0) ratio is slightly larger than unity and rather constant with respect to the substituent(s), it turns out, for the monosubstituted compounds, that the variations of β L e (0) upon substitution can be most accounted for by the mesomeric effects, whereas for β L v (0), the inductive effects are also of importance. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 689–696, 1997