AN IMPROVED VERSION OF NDDO METHOD AND ITS USE IN THE STUDY OF BULK AND SURFACE-PROPERTIES OF TITANIA

被引：17
|
作者：
GREBENYUK, AG
ZAYETS, VA
GORLOV, YI
机构：
[1] Institute of Surface Chemistry, Ukrainian Academy of Sciences, Kiev
来源：
REACTION KINETICS AND CATALYSIS LETTERS | 1993年 / 50卷 / 1-2期
关键词：
D O I：
10.1007/BF02062220
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：
A modified scheme for evaluation of two-electron (one- and two-center) integrals within the framework of NDDO method is proposed. A set of parameters for H, C, N, O, F, Cl, Br, and Ti atoms has been obtained. Some models for titania surface active sites have been studied.
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页码：257 / 262
页数：6
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