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| - Theoretical Study of Hyperpolarizabilities in Crystalline m-Nitroaniline
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| Abstract
| - A variational−perturbation method in terms of molecular orbitals(MOs) has been developed to study theeffect of a permanent crystal field on hyperpolarizability (β) in vander Waals organic crystals. The methodhas the advantage of giving a numerical value of the dipole moment foreach fragment molecule in a weaklyinteracting system with an accuracy comparable to the supermoleculemethod. Our method has been appliedto a m-nitroaniline molecule in different model crystalenvironments to analyze the crystal field effect on theβ-values. The results indicate that the crystal field inducesthe intramolecular charge transfer (CT) of theπ-electrons from an NH2 group to a NO2 groupin the highest occupied MO while the lowest unoccupied MOalmost remains unchanged. From a net atomic charge analysis, theCT will be derived from the reversedpolarization of the σ-electrons due to the polarized π-electronsand it will then contribute to the enhancementof the βx-value additively(βadd). The effect of the different crystalenvironments on the βxxx-values hasbeenalso discussed with a focus on the degree of the ground statepolarization.
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