INTERMOLECULAR GROUND AND EXCITED-STATE POTENTIAL-ENERGY SURFACES AND CHARGE-TRANSFER SPECTRUM OF BENZENE - TCNE ELECTRON-DONOR ACCEPTOR COMPLEX

被引：15

作者：

EMERY, LC ^{[1
]}

SHELDON, JM ^{[1
]}

EDWARDS, WD ^{[1
]}

MCHALE, JL ^{[1
]}

机构：

[1] UNIV IDAHO,DEPT CHEM,MOSCOW,ID 83843

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 1992年 / 48卷 / 05期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0584-8539(92)80215-I

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

The six-dimensional intermolecular potential energy surface of the benzene:tetracyanoethylene (TCNE) electron donor-acceptor (EDA) complex has been explored, using a combination of ab initio and semiempirical quantum mechanical calculations, at 4732 discrete intermolecular geometries. Spectroscopic INDO calculations were also performed at a subset of the total sampled configurations. The charge-transfer absorption lineshape was then calculated according to a previously described semiclassical approach, using the improved ab initio potential to average the spectrum over the donor-acceptor distance coordinate, R, in place of the previously employed harmonic approximation. The calculated lineshape was found to be in good agreement with the experimental gas phase optical absorption spectrum.

引用

页码：715 / 724

页数：10

共 23 条

[1] SOME INDO CALCULATIONS OF PROPERTIES OF MOLECULAR COMPLEXES [J].