AB-INITIO CALCULATIONS FOR ELECTRONIC-STRUCTURE OF CARBAZOLE AND TRINITROFLUORENONE

被引:28
作者
BATRA, IP [1 ]
BAGUS, PS [1 ]
CLEMENTI, E [1 ]
SEKI, H [1 ]
机构
[1] IBM CORP,RES LAB,SAN JOSE,CA 95193
来源
THEORETICA CHIMICA ACTA | 1974年 / 32卷 / 04期
关键词
D O I
10.1007/BF00526864
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
收藏
页码:279 / 293
页数:15
相关论文
共 18 条
[1]  
BATRA IP, 1973, COMPUTATIONAL METHOD
[3]  
CLEMENTI E, 1971, RJ883 IBM TECHN REP
[4]  
Clementi E., 1966, J. Comput. Phys, V1, P223, DOI DOI 10.1016/0021-9991(66)90004-0
[5]  
CLEMENTI E, 1971, RJ853 IBM TECHN REP
[6]  
CLEMENTI E, 1971, RJ889 IBM TECHN REP
[7]   CRYSTAL-STRUCTURE OF 2,4,7-TRINITRO-9-FLUORENONE [J].
DORSET, DL ;
HYBL, A ;
AMMON, HL .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1972, B 28 (NOV15) :3122-3127
[8]  
EMOLAEV VL, 1963, USP FIZ NAUK, V80, P3
[9]   MOLECULAR ORBITAL THEORY OF ELECTRON DONOR-ACCEPTOR COMPLEXES .4. SELF-CONSISTENT LINEAR COMBINATION OF MOLECULAR ORBITALS APPROXIMATION [J].
FLURRY, RL .
THEORETICA CHIMICA ACTA, 1971, 23 (01) :1-&
[10]  
LAHIRI RN, 1969, ACTA CRISTALLOGR A, V25, pS127