ANALYTIC ENERGY 2ND DERIVATIVES FOR OPEN-SHELL 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO CARBYNE AND SILYNE LEAST-MOTION INSERTION REACTIONS

被引：11

作者：

DURAN, M

YAMAGUCHI, Y

SCHAEFER, HF

机构：

[1] UNIV GEORGIA,SCH CHEM SCI,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

[2] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1988年 / 92卷 / 11期

关键词：

D O I：

10.1021/j100322a013

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：3070 / 3075

页数：6

共 36 条

[1] STRUCTURE AND ENERGETICS OF SIMPLE CARBENES CH2, CHF, CHCL, CHBR, CF2, AND CCL2 [J].

BAUSCHLICHER, CW ;

SCHAEFER, HF ;

BAGUS, PS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (22) :7106-7110

[2]

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

[3] REACTIONS OF CARBYNES - POTENTIAL-ENERGY SURFACES FOR DOUBLET AND QUARTET METHYLIDYNE (CH) REACTIONS WITH MOLECULAR-HYDROGEN [J].

BROOKS, BR ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (11) :5146-5151

[4] ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS [J].

CAMP, RN ;

KING, HF ;

MCIVER, JW ;

MULLALLY, D .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) :1088-1089

[5]

CARBO R, 1978, GENERAL SCF THEORY

[6]

Dunning T.H., 1977, MODERN THEORETICAL C, V3, P1, DOI DOI 10.1007/978-1-4757-0887-5_1

[7] GAUSSIAN BASIS SETS FOR ATOMS GALLIUM THROUGH KRYPTON [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :1382-1383

[8] ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS [J].

DUPUIS, M .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (10) :5758-5765

[9]

GAW JF, 1984, ANN REPT PROGR CHE C, V81, P291

[10] FORCE CONSTANTS AND DIPOLE-MOMENT DERIVATIVES OF MOLECULES FROM PERTURBED HARTREE-FOCK CALCULATIONS .I. [J].

GERRATT, J ;

MILLS, IM .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (04) :1719-&

← 1 2 3 4 →