SEXIE — a microcomputer program for the calculation of coordination shells and geometrics
收藏Mendeley Data2023-02-23 更新2024-06-26 收录
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Abstract
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.
Title of program: SEXIE
Catalogue Id: ACBV_v1_0
Nature of problem
Calculation of coordination shells and geometries around a central atom in a crystal structure and presentation in a form suitable for EXAFS data interpretation.
Versions of this program held in the CPC repository in Mendeley Data
ACBV_v1_0; SEXIE; 10.1016/0010-4655(92)90059-8
ACBV_v2_0; SEXIE 3.0; 10.1016/0010-4655(94)90128-7
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2019-12-22
