Journal article
Modeling solvation of excited electronic states of flexible polyatomic molecules: Diatomics-in-molecules for I3 in argon clusters
The Journal of chemical physics, Vol.114(15), pp.6744-6749
04/15/2001
DOI: 10.1063/1.1357799
Abstract
In this paper we calculate the lowest 216 electronic energy surfaces of the I3 argon cluster system.
We use the same approach as in our previous paper @J. Chem. Phys. 113, 6113 ~2000!#, but we
include the presence of a solvent environment. In the absence of solvent the electronic structure of
this bending triatomic molecule can be block diagonalized, and the lowest block gives rise to the
lowest 64 states of the I3 molecule, further constraining the geometry of the molecule to be linear
simplifies the structure of the Hamiltonian to a 333 matrix @J. Phys. Chem. A 103, 9552 ~1999!#.
We show how the solvent couples the different angular momentum states in the different manifolds
allowing for transitions between otherwise forbidden diabatic angular electronic states and we
predict the shape of the potentials in the cluster. We also characterize the ground state geometrical
structure and properties of some of these size selected clusters
Details
- Title: Subtitle
- Modeling solvation of excited electronic states of flexible polyatomic molecules: Diatomics-in-molecules for I3 in argon clusters
- Creators
- C. J MargulisD. F Coker
- Resource Type
- Journal article
- Publication Details
- The Journal of chemical physics, Vol.114(15), pp.6744-6749
- DOI
- 10.1063/1.1357799
- ISSN
- 0021-9606
- eISSN
- 1089-7690
- Language
- English
- Date published
- 04/15/2001
- Academic Unit
- Chemistry
- Record Identifier
- 9983985709702771
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