NUMERICAL-SOLUTION OF SCHRODINGER-EQUATION IN POLYATOMIC-MOLECULES

被引：127

作者：

BECKE, AD

DICKSON, RM

机构：

[1] Department of Chemistry, Queen's University, Kingston

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 92卷 / 06期

关键词：

D O I：

10.1063/1.457869

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：

We have developed a fully numerical, basis-set-free algorithm for solution of the Schrödinger single-particle equation in polyatomic molecules. As a test of the algorithm, the Hartree-Fock energy of H3+ is computed and compared with previous momentum-space benchmarks. The present calculations are the first successful basis-set-free calculations in coordinate space on a polyatomic molecular system. © 1990 American Institute of Physics.

引用

收藏

页码：3610 / 3612

页数：3

相关论文

共 15 条

[1] POLYATOMIC SCF CALCULATIONS WITH NUMERICAL ORBITALS .2. METHODS TO REDUCE INTEGRATION AND TRUNCATION ERROR [J].

ALEXANDER, SA ;

COLDWELL, RL ;

MONKHORST, HJ .

JOURNAL OF COMPUTATIONAL PHYSICS, 1988, 76 (02) :263-280

[2] A MULTICENTER NUMERICAL-INTEGRATION SCHEME FOR POLYATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1988, 88 (04) :2547-2553

[3] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES - ADDENDUM [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4787-4788

[4] COMPLETELY NUMERICAL-CALCULATIONS ON DIATOMIC-MOLECULES IN THE LOCAL-DENSITY APPROXIMATION [J].

BECKE, AD .

PHYSICAL REVIEW A, 1986, 33 (04) :2786-2788

[5] NUMERICAL-SOLUTION OF POISSONS-EQUATION IN POLYATOMIC-MOLECULES [J].

BECKE, AD ;

DICKSON, RM .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05) :2993-2997

[6] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6037-6045

[7]

BECKE AD, 1989, INT J QUANTUM CHEM S, V23, P599

[8] NUMERICAL-SOLUTION OF HARTREE-FOCK EQUATIONS FOR A POLYATOMIC MOLECULE - LINEAR H-3 IN MOMENTUM SPACE [J].

DEFRANCESCHI, M ;

SUARD, M ;

BERTHIER, G .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1984, 25 (05) :863-867

[9] ACCURATE HARTREE-FOCK-SLATER CALCULATIONS ON SMALL DIATOMIC-MOLECULES WITH THE FINITE-ELEMENT METHOD [J].

HEINEMANN, D ;

FRICKE, B ;

KOLB, D .

CHEMICAL PHYSICS LETTERS, 1988, 145 (02) :125-127

[10]

HINZE J, 1981, INT J QUANTUM CHEM S, V15, P69