An MP2 study of linear polarizabilities and second-order hyperpolarizabilities for centrosymmetric squaraines

作者：Yang ML; Li SH; Ma J; Jiang YS^*

来源：Chemical Physics Letters, 2002, 354(3-4): 316-323.

DOI：10.1016/S0009-2614(02)00127-6

The ground-state geometry, basis set, electron correlation, and frequency dependency of the longitudinal components of linear polarizabilities alpha(zz) and second hyperpolarizabilities gamma(zzzz) of the centrosymmetric (2,4-diphenyl)squaraine and its derivatives have been studied using finite-field (FF) and time-dependent Hartree-Fork (TDHF) approaches, respectively. The substitution at the para and/or ortho positions at the phenyl rings is crucial to the magnitude and sign of gamma(zzzz), depending on the nature of the substituents. Going from powerful electron-withdrawing groups to powerful electron-donating groups at para positions, gamma(zzzz) varies from positive to negative, while the ortho hydroxys at the phenyls enhance greatly the negative gamma(zzzz) values. The computational methodology affects considerably the calculated gamma(zzzz) values, especially for the squaraines with weak donors at both terminals.

• 出版日期2002-3-12
• 单位南京大学