VIBRATIONAL FREQUENCIES OF SODIUM CLUSTERS

被引：8

作者：

AGUILAR, JG ^{[1
]}

MANANES, A ^{[1
]}

LOPEZ, MJ ^{[1
]}

INIGUEZ, MP ^{[1
]}

ALONSO, JA ^{[1
]}

机构：

[1] UNIV VALLADOLID, DEPT FIS TEOR, E-47011 VALLADOLID, SPAIN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 56卷 / 05期

关键词：

D O I：

10.1002/qua.560560515

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The vibrational frequencies of Na-N clusters (2 less than or equal to N less than or equal to 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. (C) 1995 John Wiley & Sons, Inc.

引用

页码：589 / 601

页数：13

共 29 条

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