LARGE-SCALE CONFIGURATION INTERACTION CALCULATIONS ON PI-ELECTRON STATES OF BENZENE

被引：36

作者：

HAY, PJ

SHAVITT, I

机构：

[1] BATTELLE MEM INST,COLUMBUS,OH 43201

[2] OHIO STATE UNIV,DEPT CHEM,COLUMBUS,OH 43210

来源：

CHEMICAL PHYSICS LETTERS | 1973年 / 22卷 / 01期

关键词：

D O I：

10.1016/0009-2614(73)80528-7

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：

引用

页码：33 / 36

页数：4

共 36 条

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PICKETT, LW ;

MUNTZ, M ;

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[32] VALENCE STATE DESCRIPTION OF ETHYLENE V STATE BY CONFIGURATION INTERACTION THEORY [J].

RYAN, JA ;

WHITTEN, JL .

CHEMICAL PHYSICS LETTERS, 1972, 15 (01) :119-&

[33] ORIGIN OF A LOW-LYING FORBIDDEN TRANSITION IN POLYENES AND RELATED MOLECULES [J].

SCHULTEN, K ;

KARPLUS, M .

CHEMICAL PHYSICS LETTERS, 1972, 14 (03) :305-&

[34] ITERATIVE CALCULATION OF SEVERAL OF LOWEST OR HIGHEST EIGENVALUES AND CORRESPONDING EIGENVECTORS OF VERY LARGE SYMMETRIC MATRICES [J].

SHAVITT, I ;

BENDER, CF ;

PIPANO, A ;

HOSTENY, RP .

JOURNAL OF COMPUTATIONAL PHYSICS, 1973, 11 (01) :90-108

[35] NON-EMPIRICAL CALCULATIONS ON ELECTRONIC-SPECTRUM OF BUTADIENE [J].

SHIH, S ;

BUENKER, RJ ;

PEYERIMHOFF, SD .

CHEMICAL PHYSICS LETTERS, 1972, 16 (02) :244-+

[36] ABSORPTION SPECTRA OF BENZENE AND BENZENE-D6 IN THE VACUUM ULTRAVIOLET [J].

WILKINSON, PG .

CANADIAN JOURNAL OF PHYSICS, 1956, 34 (06) :596-615

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