BASIS-SETS IN THE LCAO X-ALPHA METHOD - ON THE USE OF BOND-CENTERED BASIS FUNCTIONS IN 2ND ROW HOMONUCLEAR DIATOMICS

被引：48

作者：

JORG, H

ROSCH, N

SABIN, JR

DUNLAP, BI

机构：

[1] UNIV FLORIDA,QUANTUM THEORY PROJECT,GAINESVILLE,FL 32611

[2] USN,RES LAB,THEORET CHEM SECT,WASHINGTON,DC 20375

来源：

CHEMICAL PHYSICS LETTERS | 1985年 / 114卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(85)85135-6

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：529 / 535

页数：7

共 29 条

[1] LCAO LOCAL-SPIN-DENSITY AND X-ALPHA CALCULATIONS FOR CR-2 AND MO-2 [J].

BAYKARA, NA ;

MCMASTER, BN ;

SALAHUB, DR .

MOLECULAR PHYSICS, 1984, 52 (04) :891-905

[2] THEORETICAL PREDICTION OF THE POTENTIAL CURVES FOR THE LOWEST-LYING STATES OF THE ISOVALENT DIATOMICS CN+, SI-2, SIC, CP+, AND SIN+ USING THE ABINITIO MRD-CL METHOD [J].

BRUNA, PJ ;

PEYERIMHOFF, SD ;

BUENKER, RJ .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (10) :5437-5445

[3] THEORETICAL PREDICTION OF THE POTENTIAL CURVES FOR THE LOWEST-LYING STATES OF THE CSI+ AND SI-2-(+) MOLECULAR-IONS [J].

BRUNA, PJ ;

PETRONGOLO, C ;

BUENKER, RJ ;

PEYERIMHOFF, SD .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (08) :4611-4620

[4] GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].

CEPERLEY, DM ;

ALDER, BJ .

PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569

[5] BASIS SET EFFECTS ON SPECTROSCOPIC CONSTANTS FOR C-2 AND SI-2 AND THE SYMMETRY DILEMMA IN THE X-ALPHA MODEL [J].

DUNLAP, BI ;

MEI, WN .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (08) :4997-5003

[6] EXPLICIT TREATMENT OF CORRELATION WITHIN DENSITY-FUNCTIONAL THEORIES THAT USE THE KINETIC-ENERGY OPERATOR [J].

DUNLAP, BI .

PHYSICAL REVIEW A, 1984, 29 (05) :2902-2905

[7] COUPLING BETWEEN THE NICKEL CARBON AND CARBON OXYGEN STRETCH MOTION IN NICO [J].

DUNLAP, BI ;

YU, HL ;

ANTONIEWICZ, PR .

PHYSICAL REVIEW A, 1982, 25 (01) :7-13

[8] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402

[9]

DUNLAP BI, 1979, J CHEM PHYS, V71, P4493

[10] EXCHANGE AND CORRELATION IN ATOMS, MOLECULES, AND SOLIDS BY SPIN-DENSITY FUNCTIONAL FORMALISM [J].

GUNNARSSON, O ;

LUNDQVIST, BI .

PHYSICAL REVIEW B, 1976, 13 (10) :4274-4298

← 1 2 3 →