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Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H<inf>2</inf>O)<inf>6</inf>

Pedulla, JM and Kim, K and Jordan, KD (1998) Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H<inf>2</inf>O)<inf>6</inf>. Chemical Physics Letters, 291 (1-2). 78 - 84. ISSN 0009-2614

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Abstract

The MP2 method is used together with basis sets as large as aug-cc-pVQZ to calculate the binding energies and the various n-body interaction energies of the ring, cage and prism forms of (H2O)6. It is found that nearly all of the energy changes due to adoption of basis sets more flexible than aug-cc-pVDZ and to the inclusion of electron correlation effects are due to the 2-body interactions.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Pedulla, JM
Kim, K
Jordan, KDjordan@pitt.eduJORDAN
Date: 10 July 1998
Date Type: Publication
Journal or Publication Title: Chemical Physics Letters
Volume: 291
Number: 1-2
Page Range: 78 - 84
DOI or Unique Handle: 10.1016/s0009-2614(98)00582-x
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 0009-2614
Date Deposited: 29 Mar 2013 15:36
Last Modified: 02 Feb 2019 15:56
URI: http://d-scholarship.pitt.edu/id/eprint/17896

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