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A Comprehensive Analysis in Terms of Molecule-Intrinsic,Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.

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Title: A Comprehensive Analysis in Terms of Molecule-Intrinsic,Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.
Authors: West, Aaron C.1, Schmidt, Michael W.1, Gordon, Mark S.1, Ruedenberg, Klaus1
Source: Journal of Physical Chemistry A. Oct2015, Vol. 119 Issue 41, p10360-10367. 8p.
Subjects: Atomic orbitals, Multi-configurational self-consistent field method, Wave functions, Interatomic angles, Molecular orbitals
Abstract: A methodology is developed for thequantitative identificationof the quasi-atomic orbitals that are embedded in a strongly correlatedmolecular wave function. The wave function is presumed to be generatedfrom configurations in an internal orbital space whose dimension isequal to (or slightly larger) than that of the molecular minimal basisset. The quasi-atomic orbitals are found to have large overlaps withcorresponding orbitals on the free atoms. They separate into bondingand nonbonding orbitals. From the bonding quasi-atomic orbitals, localizedbonding and antibonding molecular orbitals are formed. The resolutionof molecular density matrices in terms of these orbitals furnishesa basis for analyzing the interatomic bonding patterns in moleculesand the changes in these bonding patterns along reaction paths. Anew bond strength measure, the kinetic bond order, is introduced. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 110360373
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: A Comprehensive Analysis in Terms of Molecule-Intrinsic,Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.
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  Data: <searchLink fieldCode="AR" term="%22West%2C+Aaron+C%2E%22">West, Aaron C.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Schmidt%2C+Michael+W%2E%22">Schmidt, Michael W.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Gordon%2C+Mark+S%2E%22">Gordon, Mark S.</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Ruedenberg%2C+Klaus%22">Ruedenberg, Klaus</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Oct2015, Vol. 119 Issue 41, p10360-10367. 8p.
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  Data: <searchLink fieldCode="DE" term="%22Atomic+orbitals%22">Atomic orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22Multi-configurational+self-consistent+field+method%22">Multi-configurational self-consistent field method</searchLink><br /><searchLink fieldCode="DE" term="%22Wave+functions%22">Wave functions</searchLink><br /><searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+orbitals%22">Molecular orbitals</searchLink>
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  Data: A methodology is developed for thequantitative identificationof the quasi-atomic orbitals that are embedded in a strongly correlatedmolecular wave function. The wave function is presumed to be generatedfrom configurations in an internal orbital space whose dimension isequal to (or slightly larger) than that of the molecular minimal basisset. The quasi-atomic orbitals are found to have large overlaps withcorresponding orbitals on the free atoms. They separate into bondingand nonbonding orbitals. From the bonding quasi-atomic orbitals, localizedbonding and antibonding molecular orbitals are formed. The resolutionof molecular density matrices in terms of these orbitals furnishesa basis for analyzing the interatomic bonding patterns in moleculesand the changes in these bonding patterns along reaction paths. Anew bond strength measure, the kinetic bond order, is introduced. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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        Value: 10.1021/acs.jpca.5b03399
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        Text: English
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        Type: general
      – SubjectFull: Multi-configurational self-consistent field method
        Type: general
      – SubjectFull: Wave functions
        Type: general
      – SubjectFull: Interatomic angles
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      – SubjectFull: Molecular orbitals
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      – TitleFull: A Comprehensive Analysis in Terms of Molecule-Intrinsic,Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions.
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              Text: Oct2015
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              Y: 2015
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