ORBITAL OPTIMIZATION TECHNIQUES - COMPARATIVE-STUDY IN A SEMI-EMPIRICAL FRAMEWORK

被引:12
作者
ADNAN, SSZ
BHATTACHARYA, S
MUKHERJEE, D
机构
[1] UNIV CALCUTTA,DEPT PURE CHEM,CALCUTTA 700009,INDIA
[2] INDIAN ASSOC CULTIVAT SCI,DEPT PHYS CHEM,CALCUTTA 700032,INDIA
关键词
D O I
10.1002/qua.560140307
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:289 / 297
页数:9
相关论文
共 22 条
[1]   COMPLETE DETERMINATION OF THE STRUCTURE OF PYRIDINE BY MICROWAVE SPECTRA [J].
BAK, B ;
HANSENNYGAARD, L ;
RASTRUPANDERSEN, J .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1958, 2 (04) :361-368
[2]   THE STRUCTURE OF HETEROCYCLIC COMPOUNDS CONTAINING NITROGEN .1. CRYSTAL AND MOLECULAR STRUCTURE OF S-TETRAZINE [J].
BERTINOTTI, F ;
GIACOMELLO, G ;
LIQUORI, AM .
ACTA CRYSTALLOGRAPHICA, 1956, 9 (05) :510-514
[3]  
BEVERIDGE DL, 1971, J AM CHEM SOC, V93, P3107, DOI 10.1021/ja00742a002
[4]  
CARBO R, 1978, LECTURE NOTES CHEM, V5
[5]  
CLEMENTI E, 1967, THEORET CHIM ACTA, V7, P133
[6]   EXTENDED HARTREE-FOCK WAVENFUNCTIONS - OPTIMIZED VALENCE CONFIGURATIONS FOR H2 AND LI2 OPTIMIZED DOUBLE CONFIGURATIONS FOR F2 [J].
DAS, G ;
WAHL, AC .
JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (01) :87-&
[7]  
DOWNING JW, 1974, THEOR CHIM ACTA, V32, P203, DOI 10.1007/BF00527476
[8]  
Frenkel J., 1934, WAVE MECH, P460
[9]   COMPARISON OF SINGLY EXCITED AND PAIR-EXCITED MULTICONFIGURATION WAVEFUNCTIONS FOR GROUND-STATES OF ATOMS HE TO F [J].
GREIN, F ;
BANERJEE, A .
CHEMICAL PHYSICS LETTERS, 1974, 25 (02) :255-258
[10]  
HINZE J, 1967, PROG THEOR PHYS, V40, P37