FREQUENCY-DEPENDENT POLARIZABILITY OF -CC- LINKED PARA-NITROANILINE MONOMER THROUGH PENTAMER

被引：4

作者：

NICHOLS, J

SIMONS, J

机构：

[1] Chemistry Department, University of Utah, Salt Lake City

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 210卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)87055-8

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：

Using atomic orbital basis sets calibrated in an earlier study on the monomer and dimer and employing the direct atomic-integral driven strategy of the DISCO program package, we performed self-consistent field level calculations of the frequency-dependent polarizabilities of the monomer through pentamer of -CC- linked para-nitroaniline. These computations, which were performed in parallel using seven IBM RS6000 model 560 workstations, involved up to 612 atomic basis functions and 10(11) two-electron integrals, and required solution of linear response equations whose dimensions ranged up to 132000.

引用

页码：471 / 476

页数：6

共 6 条

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