THEORETICAL STUDIES OF CH3, CH3(+) AND CH3(-) USING CORRELATED WAVEFUNCTIONS

被引：48

作者：

SURRATT, GT ^{[1
]}

GODDARD, WA ^{[1
]}

机构：

[1] CALTECH,ARTHUR AMOS NOYES LAB CHEM PHYS,PASADENA,CA 91125

来源：

CHEMICAL PHYSICS | 1977年 / 23卷 / 01期

关键词：

D O I：

10.1016/0301-0104(77)89041-1

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：39 / 50

页数：12

共 28 条

[1] PNO-CI (PAIR NATURAL ORBITAL CONFIGURATION INTERACTION) AND CEPA-PNO (COUPLED ELECTRON PAIR APPROXIMATION WITH PAIR NATURAL ORBITALS) CALCULATIONS OF MOLECULAR SYSTEMS .1. OUTLINE OF METHOD FOR CLOSED-SHELL STATES [J].

AHLRICHS, R ;

LISCHKA, H ;

STAEMMLER, V ;

KUTZELNIGG, W .

JOURNAL OF CHEMICAL PHYSICS, 1975, 62 (04) :1225-1234

[2]

AHLRICHS R, 1975, J CHEM PHYS, V62, P1245

[3] THEORY OF HYPERFINE SPLITTINGS OF PI-ELECTRON FREE RADICALS .3. METHYL RADICAL IN PYRAMIDAL CONFIGURATION - TEMPERATURE DEPENDENCE OF HYPERFINE SPLITTINGS [J].

CHANG, SY ;

DAVIDSON, ER ;

VINCOW, G .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (11) :5596-&

[4]

Cooley JW., 1961, MATH COMPUT, V15, P363, DOI [10.2307/2003025, DOI 10.2307/2003025]

[5] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION [J].

DRIESSLER, F ;

AHLRICHS, R ;

STAEMMLER, V ;

KUTZELNIGG, W .

THEORETICA CHIMICA ACTA, 1973, 30 (04) :315-326

[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]

DUNNING TH, 1976, MODERN THEORETICAL C, V2

[8] VACUUM ULTRAVIOLET PHOTOELECTRON-SPECTROSCOPY OF TRANSIENT SPECIES .7. METHYL RADICAL [J].

DYKE, J ;

LEE, E ;

MORRIS, A .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1976, 72 :1385-1396

[9] GENERALIZED ORBITAL DESCRIPTION OF REACTIONS SMALL MOLECULES [J].

GODDARD, WA ;

LADNER, RC .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (25) :6750-&

[10] GENERALIZED VALENCE BOND DESCRIPTION OF BONDING IN LOW-LYING STATES OF MOLECULES [J].

GODDARD, WA ;

DUNNING, TH ;

HUNT, WJ ;

HAY, PJ .

ACCOUNTS OF CHEMICAL RESEARCH, 1973, 6 (11) :368-376

← 1 2 3 →