Ab initio second and fourthorder Møller–Plesset study on structure, stabilization energy, and stretching vibration of benzeneX (X=He,Ne,Ar,Kr,Xe) van der Waals molecules
Ab initio second and fourthorder Møller–Plesset study on structure, stabilization energy, and stretching vibration of benzeneX
(X=He,Ne,Ar,Kr,Xe) van der Waals molecules
P. Hobza, Ota Bludský, H. L. Selzle, and E. W. Schlag
Citation: J. Chem. Phys. 97, 335 (1992); doi: 10.1063/1.463578
View online: http://dx.doi.org/10.1063/1.463578
View Table of Contents: http://jcp.aip.org/resource/1/JCPSA6/v97/i1
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Ab initio second- and fourth-order M(i)lIer-Plesset study on structure, stabilization energy, and stretching vibration of benzene···X
(X=He,Ne,Ar,Kr,Xe) van der Waals molecules
P. Hobza and Ota Bludsky
J. Heyrovsky Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences,
18223 Praha, Czechoslovakia
H. L. Selzle and E. W. Schlag
Institute of Physical and Theoretical Chemistry, Technical University of Munich, 8046 Garching,
Federal Republic of Germany
(Received 26 December 1991; accepted 17 March 1992)
The C6v structure of benzene' "X (X = He, Ne, Ar, Kr, Xe) complexes was investigated with second-order M0ller-Plesset (MP2) theory; for the benzene'" He the whole potential-energy surface (PES) was also studied. The stabilization energy of the benzene' .. He was also determined at the fourth-order M011er-Plesset (MP4) level; the respective MP4 stabilization energy is almost identical with MP2 stabilization energy which is due to the compensation of
MP3 and MP4 contributions. The ab initio MP2 intermolecular distances agree
(X=He,Ne,Ar,Kr,Xe) van der Waals molecules
P. Hobza, Ota Bludský, H. L. Selzle, and E. W. Schlag
Citation: J. Chem. Phys. 97, 335 (1992); doi: 10.1063/1.463578
View online: http://dx.doi.org/10.1063/1.463578
View Table of Contents: http://jcp.aip.org/resource/1/JCPSA6/v97/i1
Published by the AIP Publishing LLC.
Additional information on J. Chem. Phys.
Journal Homepage: http://jcp.aip.org/
Journal Information: http://jcp.aip.org/about/about_the_journal
Top downloads: http://jcp.aip.org/features/most_downloaded
Information for Authors: http://jcp.aip.org/authors
Downloaded 01 Oct 2013 to 202.117.81.40. This article is copyrighted as indicated in the abstract. Reuse of AIP content is subject to the terms at: http://jcp.aip.org/about/rights_and_permissions
Ab initio second- and fourth-order M(i)lIer-Plesset study on structure, stabilization energy, and stretching vibration of benzene···X
(X=He,Ne,Ar,Kr,Xe) van der Waals molecules
P. Hobza and Ota Bludsky
J. Heyrovsky Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences,
18223 Praha, Czechoslovakia
H. L. Selzle and E. W. Schlag
Institute of Physical and Theoretical Chemistry, Technical University of Munich, 8046 Garching,
Federal Republic of Germany
(Received 26 December 1991; accepted 17 March 1992)
The C6v structure of benzene' "X (X = He, Ne, Ar, Kr, Xe) complexes was investigated with second-order M0ller-Plesset (MP2) theory; for the benzene'" He the whole potential-energy surface (PES) was also studied. The stabilization energy of the benzene' .. He was also determined at the fourth-order M011er-Plesset (MP4) level; the respective MP4 stabilization energy is almost identical with MP2 stabilization energy which is due to the compensation of
MP3 and MP4 contributions. The ab initio MP2 intermolecular distances agree