Document Detail


The permanent dipole moment of gas-phase para-amino benzoic acid revisited.
MedLine Citation:
PMID:  15260533     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The permanent dipole moment of para-amino benzoic acid has been calculated at various theoretical levels, including Hartree-Fock, second-order Møller-Plesset perturbation (MP2), coupled cluster singles and doubles (CCSD), and triples corrections CCSD(T), and hybrid density functional theory at B3LYP level. It is found that the B3LYP method fails to provide correct results for the geometry and the permanent dipole moment. These results are significantly improved by MP2 calculations. Our best estimated dipole moments obtained at CCSD and CCSD(T) levels are in good agreement with experiment.
Authors:
Oscar Rubio-Pons; Yi Luo
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  121     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2004 Jul 
Date Detail:
Created Date:  2004-07-20     Completed Date:  2006-09-05     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  157-61     Citation Subset:  -    
Copyright Information:
(c) 2004 American Institute of Physics.
Affiliation:
Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-10691, Stockholm, Sweden.
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