Instantaneous normal mode spectra of quantum clusters

Chakravarty, Charusita ; Ramaswamy, Ramakrishna (1997) Instantaneous normal mode spectra of quantum clusters Journal of Chemical Physics, 106 (13). pp. 5564-5568. ISSN 0021-9606

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The spectrum of instantaneous normal mode (INM) frequencies of finite Lennard-Jones clusters is studied as a function of the extent of quantum delocalization. Configurations are sampled from the equilibrium distribution by a Fourier path integral Monte Carlo procedure. The INM spectra, average force constants and Einstein frequencies are shown to be interesting dynamical markers for the quantum delocalization-induced cluster solid-liquid transition. Comparisons are made with INM spectra of quantum and classical Lennard-Jones liquids. The methodology used here suggests a general strategy to obtain quantal analogs of various classical dynamical quantities.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
ID Code:6091
Deposited On:19 Oct 2010 10:33
Last Modified:16 May 2016 16:29

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