LOCALIZATION AND DELOCALIZATION - DISTINCTION BETWEEN THROUGH SPACE AND THROUGH BOND INTERACTIONS

被引:60
作者
SURJAN, PR [1 ]
MAYER, I [1 ]
KERTESZ, M [1 ]
机构
[1] HUNGARIAN ACAD SCI,CENT RES INST CHEM,H-1525 BUDAPEST,HUNGARY
关键词
D O I
10.1063/1.444115
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:2454 / 2459
页数:6
相关论文
共 32 条
[1]   BOND ORBITAL MODELS .1. ATOMIC CHARGES FROM A FULLY LOCALIZED SCF METHOD [J].
BARONE, V ;
DOUADY, J ;
ELLINGER, Y ;
SUBRA, R ;
DELRE, G .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1979, 75 :1597-1611
[3]   GROUP CONTRIBUTIONS TO ELECTROSTATIC MOLECULAR POTENTIAL [J].
BONACCORSI, R ;
SCROCCO, E ;
TOMASI, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (14) :4049-4054
[4]   QUANTUM-MECHANICAL STUDIES ON THE ORIGIN OF BARRIERS TO INTERNAL-ROTATION ABOUT SINGLE BONDS [J].
BRUNCK, TK ;
WEINHOLD, F .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (07) :1700-1709
[5]   ANTISYMMETRIZATION EFFECTS IN BOND-ORBITAL MODELS OF INTERNAL-ROTATION BARRIERS [J].
CORCORAN, CT ;
WEINHOLD, F .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (04) :2866-2868
[6]   LOCALIZED AB-INITIO ANALYSIS OF AN ELECTROCYCLIC REACTION [J].
DAUDEY, JP ;
LANGLET, J ;
MALRIEU, JP .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (11) :3393-3397
[7]   DIRECT DETERMINATION OF LOCALIZED SCF ORBITALS [J].
DAUDEY, JP .
CHEMICAL PHYSICS LETTERS, 1974, 24 (04) :574-578
[8]  
Del Re G., 1974, ADV QUANTUM CHEM, V8, P95
[9]   A SIMPLE MO-LCAO METHOD FOR THE CALCULATION OF CHARGE DISTRIBUTIONS IN SATURATED ORGANIC MOLECULES [J].
DELRE, G .
JOURNAL OF THE CHEMICAL SOCIETY, 1958, (NOV) :4031-4040
[10]   LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .I. PERTURBATION CALCULATION OF GROUND STATE ENERGY [J].
DINER, S ;
MALRIEU, JP ;
CLAVERIE, P .
THEORETICA CHIMICA ACTA, 1969, 13 (01) :1-&