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Vibrational frequencies of sodium clusters
Author(s) -
Aguilar J. G.,
Mañanes A.,
López M. J.,
Iñiguez M. P.,
Alonso J. A.
Publication year - 1995
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.560560515
Subject(s) - pseudopotential , dipole , hessian matrix , relaxation (psychology) , atomic physics , chemistry , ionic bonding , density functional theory , matrix (chemical analysis) , range (aeronautics) , molecular physics , physics , computational chemistry , quantum mechanics , materials science , ion , composite material , psychology , social psychology , mathematics , chromatography
The vibrational frequencies of Na N clusters (2 ⩽ N ⩽ 72) are calculated by direct diagonalization of the dynamical matrix. Density functional theory with a spherically averaged pseudopotential is used to compute the total energy. The geometry is optimized by the simulated annealing technique. Contributions to the Hessian matrix due to electron relaxation following the ionic displacements are calculated in linear response theory. The frequencies are in the range 0‐220 cm −1 and the electron relaxation strongly modifies those of the modes dominated by radial oscillations, particularly the breathing mode frequencies that are proportional to N −1/3 . The filling of atomic shells produces a stepwise behavior of the highest frequencies. The giant dipole resonance energies are obtained as a byproduct of the calculation. © 1995 John Wiley & Sons, Inc.