THEORETICAL TREATMENT OF SODIUM-CHLORIDE CLUSTERS

被引：26
作者：
AHLRICHS, R
OCHSENFELD, C
机构：
来源：
BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 1992年 / 96卷 / 09期
关键词：
CLUSTERS; ENERGETICS; NACL; QUANTUM MECHANICS; STRUCTURE;
D O I：
10.1002/bbpc.19920960943
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：
Results of a systematic study of structure and energetics are reportcd on the SCF level and with inclusion of clectron correlation (MP2 and CPF). The stoichiometric systems NanCln for n = 1 - 6, 8, 9, 12, 15, 18, 32, and the sodium excess systems Na14Cl13 and Na18Cl17 were considered in detail. The stoichiometric systems prefer geometric arrangements as in the solid state lattice whenever possible. The sodium excess systems show an electron at an anion defect location (F-center) or localize the clectron at a sodium atom (no surface states), in either case preferably in a corner position.
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页码：1287 / 1294
页数：8
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