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Solvent configuration-interaction calculations of intermolecular states in molecule-(atom)N clusters: Application to Br2–4HeN.
- Source :
- Journal of Chemical Physics; 11/14/2006, Vol. 125 Issue 18, p184313, 12p, 2 Charts, 9 Graphs
- Publication Year :
- 2006
-
Abstract
- We describe variational calculations of J=0 intermolecular states in Br<subscript>2</subscript>–<superscript>4</superscript>He<subscript>N</subscript> clusters. The method employed is analogous to configuration-interaction calculations in electronic-structure work and relies on the ability to express the intermolecular Hamiltonian H⁁<subscript>v</subscript> as a sum of one- and two-body terms. A basis set is built up from solutions to the Schrödinger equation in which only the one-body terms of H⁁<subscript>v</subscript> are included. These configurations are products of N=1 eigenstates. The matrix of H⁁<subscript>v</subscript> in a symmetry-adapted configuration basis is then computed, the two-body terms of H⁁<subscript>v</subscript> serving to couple different configurations. This computation involves integrals of dimension five or less. Filter diagonalization is then used to obtain energies and eigenfunctions within a selected energy range. Results on clusters having N=2–5 are reported. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 125
- Issue :
- 18
- Database :
- Complementary Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 23156511
- Full Text :
- https://doi.org/10.1063/1.2371032