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Intermolecular Hamiltonian for solute–solvent[sub n] clusters and application to the (1|1) isomer of anthracene–He[sub 2].
- Source :
-
Journal of Chemical Physics . 9/15/2003, Vol. 119 Issue 11, p5558. 12p. 5 Charts. - Publication Year :
- 2003
-
Abstract
- Intermolecular kinetic-energy operators are derived (in the rigid monomer approximation) for solute–solvent[sub n] clusters of the type B–A[sub n], where B is a molecule and A is either an atom or a molecule. The operators are obtained for a body-fixed frame embedded in the B moiety and parallel to the principal axes of that species. They are expressed in terms of intermolecular coordinates that represent the projection along the body-fixed axes of position vectors pointing from the center of mass of B to the centers of mass of the A species. The results are particularly useful for calculations on clusters in which A–B interactions dominate over A–A interactions in the intermolecular potential energy surface and/or there is minimal interaction between subsets of the A moieties. This utility is demonstrated in variational calculations of intermolecular states in the (1|1) isomer of anthracene–He[sub 2]. © 2003 American Institute of Physics. [ABSTRACT FROM AUTHOR]
- Subjects :
- *HAMILTONIAN systems
*ANTHRACENE
*NUCLEAR isomers
*MOIETIES (Chemistry)
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 119
- Issue :
- 11
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 10691609
- Full Text :
- https://doi.org/10.1063/1.1599831