FAST ROUTINE FOR THE EVALUATION OF 2-CENTER INTEGRALS IN HEAVY-PARTICLE COLLISIONS

被引：2

作者：

DUBOIS, A ^{[1
]}

机构：

[1] UNIV COPENHAGEN,HC ORSTED INST,PHYS LAB,DK-2100 COPENHAGEN,DENMARK

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 64卷 / 02期

关键词：

HEAVY-PARTICLE COLLISION; 2-CENTER MATRIX ELEMENT; ELECTRON TRANSLATIONAL FACTOR; SLATER-TYPE ORBITAL;

D O I：

10.1016/0010-4655(91)90039-N

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A fast Fortran routine is proposed to compute accurately exchange matrix elements which arise in heavy-particle collision theory. The one-electron integrals are evaluated for Slater-type orbitals, centred on each of the two cores, and modified by electron translational factors. The subroutine is designed to compute overlap matrix elements and has also the convenient feature to provide, without any further computational efforts, results for many related integrals, e.g. coupling matrix elements.

引用

页码：300 / 310

页数：11

共 28 条

[1] PROPENSITY RULES FOR ORIENTATION BY ATOM IMPACT .1. 3-STATE DESCRIPTION OF DIRECT S-REVERSIBLE-P TRANSITIONS [J].

ANDERSEN, N ;

NIELSEN, SE .

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1987, 5 (04) :309-319

[2] ELECTRON CAPTURE IN FAST COLLISIONS [J].

BATES, DR .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1958, 247 (1250) :294-301

[3] ELECTRON CAPTURE IN SLOW COLLISIONS [J].

BATES, DR ;

MCCARROLL, R .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1958, 245 (1241) :175-183

[4]

BRANSDEN BH, 1986, PHYSICS ATOMS MOL

[5] EVALUATION OF EXCHANGE MATRIX ELEMENTS FOR HEAVY PARTICLE COLLISIONS [J].

CHESHIRE, IM .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1967, 92 (578P) :862-&

[6] COUPLED-STATE CALCULATIONS OF PROTON-HYDROGEN SCATTERING WITH A PSEUDO-STATE EXPANSION [J].

CHESHIRE, IM ;

GALLAHER, DF ;

TAYLOR, AJ .

JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1970, 3 (06) :813-&

[7]

DUBOIS A, 1990, THESIS U COPENHAGEN

[8] EVALUATION OF MOLECULAR INTEGRALS IN A BASIS OF TRAVELING ORBITALS [J].

ERREA, LF ;

MENDEZ, L ;

RIERA, A .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1979, 12 (01) :69-82

[9] CLOSE-COUPLING CALCULATION FOR ELECTRON-CAPTURE BY AN ALPHA-PARTICLE FROM ATOMIC-HYDROGEN [J].

FUJIWARA, K .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1981, 14 (20) :3977-3986

[10] CALCULATION OF ONE-ELECTRON 2-CENTER EXCHANGE MATRIX-ELEMENTS IN ION-ATOM COLLISIONS [J].

GALLAHER, DF ;

MSEZANE, A .

JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1974, 7 (01) :127-131

← 1 2 3 →