Authors
Fiona Sim, Steven Chin, Michel Dupuis, Julia E Rice
Publication date
1993/2
Journal
The Journal of Physical Chemistry
Volume
97
Issue
6
Pages
1158-1163
Publisher
American Chemical Society
Description
The importance of including electron correlation effects in the determination of the equilibrium structure and hyperpolarizabilities of p-nitroaniline is investigated. Second-order perturbation theory gives static hyperpo-larizabilities which are 88% to 100% larger than those obtained without electron correlation. These values are scaled by a self-consistent field frequency-dependent contribution for comparison with experimental measurements. Despite the large increase in ß (-2;,) from electron correlation, the theoretical result is still 3 times smaller than the experimental value obtained in solution. This difference is discussed. The finite field perturbation approach for calculating hyperpolarizabilities is discussed, and we outline a generalization of a previous method based on the solution of simultaneous equations.
Total citations
199319941995199619971998199920002001200220032004200520062007200820092010201120122013201420152016201720182019202020212022202320244910171010371161311121714149121119161115955221561
Scholar articles
F Sim, S Chin, M Dupuis, JE Rice - The Journal of Physical Chemistry, 1993