Premium
Uncoupled Hartree–Fock calculations of the polarizability and hyperpolarizabilities of nitrophenols
Author(s) -
Bursi R.,
Lankhorst M.,
Feil D.
Publication year - 1995
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540160504
Subject(s) - polarizability , chemistry , molecular orbital , hartree–fock method , atomic orbital , computational chemistry , intramolecular force , molecular orbital theory , molecule , molecular physics , atomic physics , quantum mechanics , physics , stereochemistry , organic chemistry , electron
The polarizability and hyperpolarizabilities of nitrophenols as model compounds for studying nonlinear optics have been investigated at the Hartree‐Fock level of approximation by means of the Dalgarno Uncoupled Hartree‐Fock (DUHF) or Sum Over Orbitals (SOO) method. The additive character and the charge transfer effects in α, β, and γ have been analyzed in terms of the σ and π molecular orbital contributions, the contribution of the individual π molecular orbitals, and the contribution of the highest occupied and the lowest unoccupied molecular orbitals. Within the SOO approach, the reliability of the Two‐Level Model has been tested and the influence of the rotation of the nitro group and of the presence of the intramolecular hydrogen bonding in ortho‐nitrophenol have been studied. The results show that the present method is a reliable and efficient tool for the prediction of trends in the molecular polarizability and hyperpolarizabilities of large molecules. © 1995 by John Wiley & Sons, Inc.