ON THE CALCULATION OF DIPOLE-MOMENT AND POLARIZABILITY DERIVATIVES BY THE ANALYTICAL ENERGY GRADIENT-METHOD - APPLICATION TO THE FORMALDEHYDE MOLECULE

被引：44

作者：

BACSKAY, GB

SAEBO, S

TAYLOR, PR

机构：

[1] UNIV ARKANSAS, DEPT CHEM, FAYETTEVILLE, AR 72701 USA

[2] CSIRO, DIV CHEM PHYS, CLAYTON, VIC 3168, AUSTRALIA

来源：

CHEMICAL PHYSICS | 1984年 / 90卷 / 03期

关键词：

D O I：

10.1016/0301-0104(84)85320-3

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：215 / 224

页数：10

共 52 条

[1] BASIS SET EFFECTS IN HARTREE-FOCK STUDIES ON AROMATIC-MOLECULES - HARTREE-FOCK CALCULATIONS OF PROPERTIES IN BENZENE AND HEXAFLUOROBENZENE [J].

ALMLOF, J ;

FAEGRI, K .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (05) :2284-2294

[2]

ALMLOF J, 1974, USIP7429 U STOCKH RE

[3] ATOM DIPOLE INTERACTION MODEL FOR MOLECULAR POLARIZABILITY - APPLICATION TO POLYATOMIC-MOLECULES AND DETERMINATION OF ATOM POLARIZABILITIES [J].

APPLEQUIST, J ;

CARL, JR ;

FUNG, KK .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (09) :2952-+

[4] A QUADRATICALLY CONVERGENT HARTREE-FOCK (QC-SCF) METHOD - APPLICATION TO CLOSED SHELL SYSTEMS [J].

BACSKAY, GB .

CHEMICAL PHYSICS, 1981, 61 (03) :385-404

[5]

BACSKAY GB, UNPUB

[6] RAMAN INTENSITIES AND CARTESIAN POLARIZABILITY DERIVATIVES [J].

BOGAARD, MP ;

HAINES, R .

MOLECULAR PHYSICS, 1980, 41 (06) :1281-1289

[7]

BOGAARD MP, COMMUNICATION

[8]

BOTSCHWINA P, 1982, J MOL STRUC-THEOCHEM, V88, P371

[9] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH [J].

BROOKS, BR ;

LAIDIG, WD ;

SAXE, P ;

GODDARD, JD ;

YAMAGUCHI, Y ;

SCHAEFER, HF .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) :4652-4653

[10] GENERAL HARMONIC FORCE-FIELD OF FORMALDEHYDE [J].

DUNCAN, JL ;

MALLINSON, PD .

CHEMICAL PHYSICS LETTERS, 1973, 23 (04) :597-599

← 1 2 3 4 5 6 →