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Vibrationally excited states and fragmentation geometries of NeN and ArN clusters, N=3–6, using hyperspherical coordinates (2000)

Blume, D. ; Greene, Chris H.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 113 (2000), S. 4242-4249

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We calculate the ground state and a class of zero orbital angular momentum (L=0) vibrationally excited state energies for NeN and ArN clusters using an adiabatic hyperspherical representation to solve the nuclear Schrödinger equation. The Schrödinger equation in the hyperangular coordinates is solved for a sequence of fixed hyperradii by diffusion Monte Carlo techniques, which determines the lowest effective potential curve. We monitor structural properties such as the pair and angle distribution as a function of the hyperspherical radius. These structural studies allow us to identify configurational changes as the N atom cluster fragments into an (N−1)-atom cluster plus an atom. We also determine separately the ground state of the full 3N-dimensional nuclear Schrödinger equation for the ground state, and compare the resulting structural properties with those calculated in the adiabatic hyperspherical approximation. © 2000 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1288385

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