Deakin University
Browse

File(s) under permanent embargo

An ab initio study of the low energy structures of the naphthalene dimer

journal contribution
posted on 2002-09-02, 00:00 authored by Tiffany WalshTiffany Walsh
Using full geometry optimization, eight stationary points corresponding with both high- and low-symmetry structures are located on the naphthalene dimer potential energy surface, calculated using second-order Møller-Plesset theory (MP2) and 6-31G* basis sets. Interaction energies from single-point calculations using MP2 with correlation consistent basis sets are obtained, as well as estimates of electrostatic and dispersion contributions to these interaction energies. Contrary to previous studies, the global minimum here has approximate C 2 symmetry, and may be considered as a distorted structure of the symmetric D 2d crossed geometry. Magnitudes of the exciton splitting of the first excited state, S 1 , are also estimated. © 2002 Elsevier Science B.V. All rights reserved.

History

Journal

Chemical physics letters

Volume

363

Pagination

45-51

Location

Amsterdam, The Netherlands

ISSN

0009-2614

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

2002, Elsevier Science B.V.

Issue

1-2

Publisher

Elsevier Science BV

Usage metrics

    Research Publications

    Categories

    No categories selected

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC