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Methods for the calculation of spherically averaged Compton profiles with GTOs
Author(s) -
Saenz Alejandro,
Asthalter Tanja,
Weyrich Wolf
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:3<213::aid-qua3>3.0.co;2-z
Subject(s) - gauss , reciprocal , basis (linear algebra) , physics , basis function , transformation (genetics) , momentum (technical analysis) , computational physics , compton scattering , fourier transform , quantum mechanics , statistical physics , chemistry , mathematics , photon , philosophy , linguistics , geometry , biochemistry , finance , economics , gene
For the first time, an analytical and efficient algorithm for the evaluation of spherically averaged reciprocal form factors B ( s )=〈 B ( s )〉 Ω using Gauss‐type basis functions is presented. The spherically averaged Compton profile is available by Fourier transformation of the reciprocal form factor. The algorithm has been successfully implemented in connection with the quantum chemistry codes GAMESS and CRYSTAL92, which perform Hartree–Fock calculations for molecules and solids. In addition, an analytical algorithm for the direct evaluation of spherically averaged Compton profiles and the moments 〈 p ν 〉 (ν≥−1) via the momentum density is proposed for Gauss‐type basis functions. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 213–223, 1997