CALCULATION OF MOLECULAR ELECTROSTATIC POTENTIALS WITHIN THE INDO FRAMEWORK

被引：27

作者：

CULBERSON, JC ^{[1
]}

ZERNER, MC ^{[1
]}

机构：

[1] UNIV GUELPH,GUELPH WATERLOO CTR GRAD WORK CHEM,GUELPH N1G 2W1,ONTARIO,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1985年 / 122卷 / 05期

关键词：

D O I：

10.1016/0009-2614(85)87242-0

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：436 / 441

页数：6

共 21 条

[1] CRYSTAL STRUCTURE OF CYTOSINE [J].

BARKER, DL ;

MARSH, RE .

ACTA CRYSTALLOGRAPHICA, 1964, 17 (12) :1581-&

[2] THEORETICAL TREATMENT OF MULTIPLE SITE REACTIVITY IN LARGE MOLECULES [J].

BARTLETT, RJ ;

WEINSTEIN, H .

CHEMICAL PHYSICS LETTERS, 1975, 30 (03) :441-447

[3] MOLECULAR SCF CALCULATIONS FOR GROUND STATE OF SOME 3-MEMBERED RING MOLECULES - (CH2)3, (CH2)2NH, (CH2)2NH2+, (CH2)2O, (CH2)2S, (CH)2CH2, AND N2CH2 [J].

BONACCOR.R ;

SCROCCO, E ;

TOMASI, J .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (10) :5270-&

[4] MULTIPOLE EXPANSIONS OF ELECTROSTATIC MOLECULAR POTENTIAL [J].

BONACCORSI, R ;

CIMIRAGLIA, R ;

SCROCCO, E ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1974, 33 (02) :97-103

[5] ELECTROSTATIC MOLECULAR POTENTIALS - MULLIKEN APPROXIMATION [J].

CARBO, R ;

MARTIN, M .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :193-214

[6]

DELBENE J, 1968, J CHEM PHYS, V48, P4050

[7]

DELBENE J, 1968, J CHEM PHYS, V48, P1807

[8] MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED WITH CNDO AND INDO WAVE-FUNCTIONS [J].

GIESSNER.C ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1974, 33 (01) :91-94

[9] MOLECULAR ELECTROSTATIC POTENTIALS OBTAINED FROM CNDO WAVE-FUNCTIONS [J].

GIESSNERPRETTRE, C ;

PULLMAN, A .

THEORETICA CHIMICA ACTA, 1975, 37 (04) :335-339

[10] ON THE NON-ORTHOGONALITY PROBLEM CONNECTED WITH THE USE OF ATOMIC WAVE FUNCTIONS IN THE THEORY OF MOLECULES AND CRYSTALS [J].

LOWDIN, PO .

JOURNAL OF CHEMICAL PHYSICS, 1950, 18 (03) :365-375

← 1 2 3 →