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ORBICAL – a program for calculation of orbital form factors of neutral atoms and ions
Author(s) -
Chernyshev V. V.,
Zhukov S. G.,
Schenk H.
Publication year - 1994
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889894004085
Subject(s) - wave function , ion , atomic physics , atom (system on chip) , energetic neutral atom , slater type orbital , atomic orbital , physics , chemistry , molecular orbital theory , quantum mechanics , electron , computer science , embedded system
A program has been developed to calculate form factors of every orbital of free neutral atoms or ions. The method is based on the use of analytical Slater‐type atomic wavefunctions. The program also allows the calculation of atomic and orbital form factors of an atom with a shifted radial argument. As a result, ORBICAL can also be used for modeling of atomic disorder in crystals.