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
AHLRICHS, R
LISCHKA, H
STAEMMLER, V
KUTZELNIGG, W
[J]. 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
CHANG, SY
DAVIDSON, ER
VINCOW, G
[J]. 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
DRIESSLER, F
AHLRICHS, R
STAEMMLER, V
KUTZELNIGG, W
[J]. 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
DUNNING, TH
[J]. 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
DYKE, J
LEE, E
MORRIS, A
[J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1976, 72 : 1385 - 1396
[9] GENERALIZED ORBITAL DESCRIPTION OF REACTIONS SMALL MOLECULES
GODDARD, WA
LADNER, RC
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (25) : 6750 - &
[10] GENERALIZED VALENCE BOND DESCRIPTION OF BONDING IN LOW-LYING STATES OF MOLECULES
GODDARD, WA
DUNNING, TH
HUNT, WJ
HAY, PJ
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1973, 6 (11) : 368 - 376

← 1 2 3 →