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dc.contributor.authorSu, Peifeng
dc.contributor.authorSong, Lingchun
dc.contributor.authorWu, Wei
dc.contributor.author吴炜
dc.contributor.authorHiberty, Philippe C.
dc.contributor.authorShaik, Sason
dc.date.accessioned2011-06-20T15:20:31Z
dc.date.available2011-06-20T15:20:31Z
dc.date.issued2006-10
dc.identifier.citationJOURNAL OF COMPUTATIONAL CHEMISTRY,2007,28(1):185-197zh_CN
dc.identifier.issn0192-8651
dc.identifier.urihttp://dx.doi.org/doi:10.1002/jcc.20490
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9680
dc.description.abstractThe dioxygen molecule has been the subject of valence bond (VB) studies since 1930s, as it was considered as the first "failure" of VB theory. The object of this article is to provide an unambiguous VB interpretation for the nature of chemical bonding of the molecule by means of modern VB computational methods, VBSCF, BOVB, and VBCI. It is shown that though the VBSCF method can not provide quantitative accuracy for the strongly electronegative and electron-delocalized molecule because of the lack of dynamic correlation, it still gives a correct qualitative analysis for wave function of the molecule and provides intuitive insights into chemical bonding. An accurate quantitative description for the molecule requires higher levels of VB methods that incorporate dynamic correlation. The potential energy curves of the molecule are computed at the various VB levels. It is shown that there exists a small hump in the PECs of VBSCF for the ground state, as found in previous studies. However, higher levels of VB methods dissolve the hump. The BOVB and VBCI methods reproduce the dissociation energies and other physical properties of the ground state and the two lowest excited states in very good agreement with experiment and with sophisticated MO based methods, such as the MRCI method. (C) 2006 Wiley Periodicals, Inc.zh_CN
dc.language.isoenzh_CN
dc.publisherJOHN WILEY & SONS INCzh_CN
dc.subjectoxygen moleculezh_CN
dc.subjectvalence bond theoryzh_CN
dc.subjectVBSCFzh_CN
dc.subjectBOVBzh_CN
dc.subjectVBCIzh_CN
dc.titleA valence bond study of the dioxygen moleculezh_CN
dc.typeArticlezh_CN


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