ELECTRON CORRELATION, BASIS-SETS, AND THE METHYLENE SINGLET TRIPLET GAP

被引：64

作者：

CARTER, EA ^{[1
]}

GODDARD, WA ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 02期

关键词：

D O I：

10.1063/1.452287

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：862 / 865

页数：4

共 17 条

[1]

BAIR RA, UNPUB

[2] THEORETICAL-STUDIES OF THE LOW-LYING STATES OF SCO, SCS, VO, AND VS [J].

BAUSCHLICHER, CW ;

LANGHOFF, SR .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (10) :5936-5942

[3]

BOBROWICZ FW, 1977, MODERN THEORETICAL C, V3, P79

[4] THE POTENTIAL SURFACE OF X3B1 METHYLENE (CH2) AND THE SINGLET-TRIPLET SPLITTING [J].

BUNKER, PR ;

JENSEN, P ;

KRAEMER, WP ;

BEARDSWORTH, R .

JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (07) :3724-3731

[5] BONDING IN TRANSITION-METAL METHYLENE COMPLEXES .3. COMPARISON OF CR AND RU CARBENES - PREDICTION OF STABLE LNM(CXY) SYSTEMS [J].

CARTER, EA ;

GODDARD, WA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (16) :4746-4754

[6] RELATION BETWEEN SINGLET TRIPLET GAPS AND BOND-ENERGIES [J].

CARTER, EA ;

GODDARD, WA III .

JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (06) :998-1001

[7] 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-+

[8] The proper treatment of off-diagonal lagrange multipliers and coupling operators in self-consistent field equations [J].

Goddard, William A., III ;

Dunning, Thom. H., Jr. ;

Hunt, William J. .

CHEMICAL PHYSICS LETTERS, 1969, 4 (05) :231-234

[9] METHYLENE - ABINITIO VIBRONIC ANALYSIS AND REINTERPRETATION OF SPECTROSCOPIC AND NEGATIVE-ION PHOTOELECTRON EXPERIMENTS [J].

HARDING, LB ;

GODDARD, WA .

CHEMICAL PHYSICS LETTERS, 1978, 55 (02) :217-220

[10] The orthogonality constrained basis set expansion method for treating off-diagonal lagrange multipliers in calculations of electronic wave functions [J].

Hunt, W. J. ;

Dunwng, T. H., Jr. ;

Goddard, W. A., III .

CHEMICAL PHYSICS LETTERS, 1969, 3 (08) :606-610

← 1 2 →