THEORETICAL DETERMINATION OF ELECTRIC POLARIZABILITY AND HYPERPOLARIZABILITIES OF PYRIDINE N-OXIDE AND 4-NITROPYRIDINE N-OXIDE

被引：0

作者：

LAZZERETTI, P

MALAGOLI, M

TURCI, L

ZANASI, R

机构：

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1993年 / 107卷 / 03期

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Coupled Hartree-Fock perturbation theory has been applied to computing first- and second-order corrections to a molecular wavefunction due to an external electric field, from which the analytic calculation of electric dipole polarizabilities of pyridine N-oxide and 4-nitropyridine N-oxide is performed. The method takes full advantage of molecular symmetry. The results show that the examined molecules possess interesting nonlinear optical properties.

引用

页码：255 / 259

页数：5

共 15 条

[1]

BERTHIER G, 1992, J MOL STRUC-THEOCHEM, V86, P205, DOI 10.1016/0166-1280(92)80065-T

[2]

Buckingham A.D., 1967, ADV CHEM PHYS, V12, P107, DOI DOI 10.1002/9780470143582.CH2

[3] EXPERIMENTAL INVESTIGATIONS OF ORGANIC MOLECULAR NONLINEAR OPTICAL POLARIZABILITIES .1. METHODS AND RESULTS ON BENZENE AND STILBENE DERIVATIVES [J].