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The hyperpolarizability dispersion of para-nitroaniline

✍ Scribed by Yi Luo; Hans Ågren; Olav Vahtras; Paul Jørgensen

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
453 KB
Volume
207
Category
Article
ISSN
0009-2614

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✦ Synopsis

The hyperpolarizability dispersion of para-nitroaniline is explored by random phase (RPA) and multi-conf~uration quadratic (MCQR) response theory calculations employing a complete active space correlating all z-electrons. The change in the dispersion as a result of the n-electron correlation is small. Correlation increases the static hyperpolarizability by 32%. We have investigated the validity of a twostate model for RPA, MCQR and solvent experimental hyperpolarizabilities. It is found that the solvent shifts of the transition energy and of the transition and dipole moments give roughly equal contributions to the solvent effect of the total hyperpolarizability and its dispersion.

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