Document Detail


Solving the Schrödinger equation of atoms and molecules without analytical integration based on the free iterative-complement-interaction wave function.
MedLine Citation:
PMID:  18233425     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
A local Schrödinger equation (LSE) method is proposed for solving the Schrödinger equation (SE) of general atoms and molecules without doing analytic integrations over the complement functions of the free ICI (iterative-complement-interaction) wave functions. Since the free ICI wave function is potentially exact, we can assume a flatness of its local energy. The variational principle is not applicable because the analytic integrations over the free ICI complement functions are very difficult for general atoms and molecules. The LSE method is applied to several 2 to 5 electron atoms and molecules, giving an accuracy of 10(-5) Hartree in total energy. The potential energy curves of H2 and LiH molecules are calculated precisely with the free ICI LSE method. The results show the high potentiality of the free ICI LSE method for developing accurate predictive quantum chemistry with the solutions of the SE.
Authors:
H Nakatsuji; H Nakashima; Y Kurokawa; A Ishikawa
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Publication Detail:
Type:  Journal Article     Date:  2007-12-12
Journal Detail:
Title:  Physical review letters     Volume:  99     ISSN:  0031-9007     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2007 Dec 
Date Detail:
Created Date:  2008-01-31     Completed Date:  2008-05-27     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  240402     Citation Subset:  -    
Affiliation:
Quantum Chemistry Research Institute, Kyodai Katsura Venture Plaza 106, Goryo Oohara 1-36, Nishikyo-ku,Kyoto 615-8245, Japan. h.nakatsuji@qcri.or.jp
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