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A theoretical study of vibrational properties of neutral and cationic B 12 clusters
Author(s) -
Lau Kah Chun,
Deshpande Mrinalini,
Pandey Ravindra
Publication year - 2005
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.20464
Subject(s) - delocalized electron , polarizability , chemistry , density functional theory , dipole , cluster (spacecraft) , molecular physics , atomic physics , ground state , infrared , infrared spectroscopy , charge density , computational chemistry , molecule , physics , organic chemistry , quantum mechanics , computer science , optics , programming language
Calculations based on density functional theory predict the ground state of B 12 and B + 12to be a convex planar configuration with C 1 symmetry. A small ionization‐induced structural change in B 12 is also predicted. It is suggested that multicentered bonds together with delocalized charge density are dominant factors in stabilizing the planar configuration over 3D configuration for B 12 and B + 12 . The calculated vibrational frequencies lie in the range of 200–1328 cm −1 in which the high‐frequency modes are associated with asymmetric stretching of the boron atoms located at the cluster surface. The infrared spectra of both neutral and cationic B 12 show similar infrared active modes in the high‐frequency region, but different modes in the low‐frequency region due to dissimilar atomic charges in the cationic B 12 . The combined effect of charge delocalization and reduced dimensionality is reflected in the calculated static dipole polarizability of these clusters. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005