화학공학소재연구정보센터
Journal of Chemical Physics, Vol.114, No.15, 6744-6749, 2001
Modeling solvation of excited electronic states of flexible polyatomic molecules: Diatomics-in-molecules for I-3 in argon clusters
In this paper we calculate the lowest 216 electronic energy surfaces of the I-3 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 I-3 molecule, further constraining the geometry of the molecule to be linear simplifies the structure of the Hamiltonian to a 3x3 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.