First‐Principles Monte Carlo simulated annealing study of the structures and properties of hydrogenated lithium clusters | Zendy

Keshari Vijaya | Zendy; Ishikawa Yasuyuki | Zendy

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First‐Principles Monte Carlo simulated annealing study of the structures and properties of hydrogenated lithium clusters

Author(s) -

Keshari Vijaya,

Ishikawa Yasuyuki

Publication year - 1994

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560520848

Subject(s) - monte carlo method , ab initio , planar , annealing (glass) , lithium (medication) , simulated annealing , ab initio quantum chemistry methods , materials science , computational chemistry , statistical physics , chemical physics , chemistry , molecular physics , thermodynamics , physics , molecule , mathematics , algorithm , computer science , organic chemistry , medicine , statistics , computer graphics (images) , endocrinology

The minimum‐energy structures and bonding properties of the hydrogenated lithium clusters, Li 4 H 2 and Li 7 H, have been investigated by means of an ab initio Monte Carlo simulated annealing method. The minimum‐energy structures of Li 4 H 2 and Li 7 H are found to resemble those of the triangular planar (D 3h ) isomer of Li 6 and T d isomer of Li 8 clusters, respectively. © 1994 John Wiley & Sons, Inc.

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