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New translation method for STO's and its application to Calculation of Overlap Integrals

Articolo
Data di Pubblicazione:
1999
Abstract:
A new translation method for Slater-type orbitals (STOs) is proposed involving exact translation of the regular solid harmonic part of the orbital followed by the series expansion of the residual spherical part in powers of the radial variable. The method is positively tested in the case of the overlap integral, showing good rate of convergence and great numerical stability under wide changes in the relevant molecular parameters.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
SLATER-TYPE ORBITALS; MOLECULAR INTEGRALS; COULOMB INTEGRALS; EXPANSION; FORMULAS
Elenco autori:
Rapallo, Arnaldo
Autori di Ateneo:
RAPALLO ARNALDO
Link alla scheda completa:
https://iris.cnr.it/handle/20.500.14243/8173
Pubblicato in:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Journal
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URL

http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1097-461X(1999)73:4%3C333::AID-QUA2%3E3.0.CO;2-7/abstract;jsessionid=074240D403EFBAC6705B3FC95822C681.d04t04
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