A MULTICONFIGURATION SELF-CONSISTENT-FIELD (MCSCF) STUDY OF THE BENT AND LINEAR CONFORMATIONS OF HCCN

被引：49

作者：

RICE, JE

SCHAEFER, HF

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 12期

关键词：

D O I：

10.1063/1.452354

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：7051 / 7053

页数：3

共 17 条

[1] STRUCTURE AND HARMONIC VIBRATIONAL FREQUENCIES OF THE CARBON SUBOXIDE MOLECULE USING ANALYTIC DERIVATIVE METHODS [J].

AMOS, RD .

CHEMICAL PHYSICS LETTERS, 1984, 108 (04) :347-352

[2] ELECTRON PARAMAGNETIC RESONANCE OF TRIPLET ALTERNANT METHYLENES . PROPARGYLENE AND HOMOLOGS [J].

BERNHEIM, RA ;

KEMPF, RJ ;

GRAMAS, JV ;

SKELL, PS .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (01) :196-&

[3] PARAMAGNETIC RESONANCE OF TRIPLET CYANOMETHYLENE [J].

BERNHEIM, RA ;

SKELL, PS ;

HUMER, PW ;

KEMPF, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1964, 41 (04) :1156-&

[4]

BERNHEIM RA, 1970, J MAGN RESON, V3, P5

[5]

Davidson E., 1974, WORLD QUANTUM CHEM, P17

[6] MATRIX-ISOLATION SPECTROSCOPIC STUDY OF FREE-RADICAL HCCN [J].

DENDRAMIS, A ;

LEROI, GE .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4334-4340

[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]

Hehre W. J., 1986, AB INITIO MOL ORBITA

[9] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

[10] VIBRATIONAL FREQUENCIES OF THE HCCN MOLECULE - A NEAR DEGENERACY BETWEEN BENT CYANOCARBENE AND LINEAR ALLENE-RELATED GEOMETRIES [J].

KIM, KS ;

SCHAEFER, HF ;

RADOM, L ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1983, 105 (13) :4148-4154

← 1 2 →