Lattice relaxation in molecular crystals with localized charges

被引：46

作者：

Brovchenko, IV

机构：

[1] Institute of Physics, Kiev-22, 252022

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 278卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(97)01004-X

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 lattice relaxation of the localized charge and charge-transfer states in the anthracene crystal are calculated using the method of atom-atom potentials. The effective values of the dielectric constant were used in order to reproduce the electrostatic interactions. A lattice relaxation value of -0.015 eV was obtained for the localized charge, -0.013 eV for the CT state (1/2;1/2;0) and -0.010 eV for the CT state (0;1;0). (C) 1997 Elsevier Science B.V.

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页码：355 / 359

页数：5

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