SEXIE - A MICROCOMPUTER PROGRAM FOR THE CALCULATION OF COORDINATION SHELLS AND GEOMETRIES

被引：9

作者：

RUPP, B

SMITH, B

WONG, J

机构：

[1] Lawrence Livermore National Laboratory, University of California, Livermore, CA 94551

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1992年 / 67卷 / 03期

关键词：

X-RAY ABSORPTION SPECTROSCOPY; EXAFS; COORDINATION SHELLS; COORDINATION GEOMETRIES; BOND DISTANCE; BOND ANGLES;

D O I：

10.1016/0010-4655(92)90059-8

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We present an easy to use FORTRAN microcomputer program designed to specifically satisfy the needs of the X-ray absorption spectroscopist by providing the shell-by-shell atomic arrangement around a central atom in a form suitable for EXAFS data interpretation. It is easily portable and can be used on PC and Digital Equipment VAX.

引用

页码：543 / 547

页数：5

共 8 条

[1] REEVALUATION OF X-RAY ATOMIC ENERGY LEVELS [J].

BEARDEN, JA ;

BURR, AF .

REVIEWS OF MODERN PHYSICS, 1967, 39 (01) :125-&

[2]

BOEHME R, 1975, ACTA CRYSTALLOGR A, V31, pA277

[3]

Hahn T., 1988, INT TABLES CRYSTALLO

[4]

Press W. H., 1992, NUMERICAL RECIPES EX

[5]

Villars P, PEARSONS HDB CRYSTAL

[6]

Wyckoff R. W. G., 1963, CRYSTAL STRUCTURES

[7] LAZY PULVERIX, A COMPUTER-PROGRAM, FOR CALCULATING X-RAY AND NEUTRON-DIFFRACTION POWDER PATTERNS [J].

YVON, K ;

JEITSCHKO, W ;

PARTHE, E .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1977, 10 (FEB1) :73-74

[8]

1968, INT TALBES CRYSTALLO, V14

← 1 →