1997 |
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1. | Chakravarty, C; Ramaswamy, R Instantaneous normal mode spectra of quantum clusters Journal Article The Journal of Chemical Physics, 106 (13), pp. 5564–5568, 1997, ISSN: 0021-9606. Abstract | Links | BibTeX | Tags: lenard-jones, Monte Carlo, phase transition @article{Chakravarty1997, title = {Instantaneous normal mode spectra of quantum clusters}, author = {C Chakravarty and R Ramaswamy }, url = {https://pubs.aip.org/aip/jcp/article-pdf/106/13/5564/10783293/5564\_1\_online.pdf}, doi = {10.1063/1.473578}, issn = {0021-9606}, year = {1997}, date = {1997-04-01}, journal = {The Journal of Chemical Physics}, volume = {106}, number = {13}, pages = {5564–5568}, abstract = {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}, keywords = {lenard-jones, Monte Carlo, phase transition}, pubstate = {published}, tppubtype = {article} } 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 |