ABINITIO CALCULATIONS ON NO2 AND NO-2- - OPTIMIZATION OF DIFFUSE GAUSSIAN EXPONENTS

被引：5

作者：

BENIOFF, PA

机构：

来源：

THEORETICA CHIMICA ACTA | 1978年 / 48卷 / 04期

关键词：

D O I：

10.1007/BF02394591

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：337 / 347

页数：11

共 18 条

[1]

ANDERSEN E, 1977, J CHEM PHYS, V66, P2427, DOI 10.1063/1.434280

[2] NEW TECHNIQUES FOR COMPUTATION OF MULTICONFIGURATION SELF-CONSISTENT FIELD (MCSCF) WAVEFUNCTIONS [J].

DAS, G ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (04) :1769-&

[3]

DAS G, 1972, ANL7955 REP

[4] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[5] THERMAL ENERGY RATE CONSTANTS FOR REACTIONS NO-2+CL2-]CL-2+NO2, CL-2+NO2-]CL-+NO2CL, SH-+NO2-]NO-2+SH, SH-+CL2-]CL-2+SH, AND S-+NO2-]NO-2+S [J].

DUNKIN, DB ;

FEHSENFELD, FC ;

FERGUSON, EE .

CHEMICAL PHYSICS LETTERS, 1972, 15 (02) :257-+

[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) :2823-+

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .4. REPRESENTATION OF POLARIZATION FUNCTIONS FOR FIRST ROW ATOMS AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (08) :3958-&

[8]

DUNNING TH, 1973, METHODS ELECTRONIC S, P1

[9] ELECTRONIC-STRUCTURE OF NITROGEN-DIOXIDE .1. MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATION OF LOW-LYING ELECTRONIC STATES [J].

GILLISPIE, GD ;

KHAN, AU ;

WAHL, AC ;

HOSTENY, RP ;

KRAUSS, M .

JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (08) :3425-3444

[10] EFFECTS OF OPTIMIZATION AND SCALING OF AO EXPONENTS ON MOLECULAR-PROPERTIES [J].

GODDARD, JD ;

CSIZMADIA, IG ;

MEZEY, PG ;

KARI, RE .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (08) :3545-3549

← 1 2 →