A QUANTUM-CHEMICAL STUDY OF THE LIH + LIH - REVERSIBLE LIH2- + LI REACTION

被引：6

作者：

HESS, BA ^{[1
]}

ZAHRADNIK, R ^{[1
]}

机构：

[1] CZECHOSLOVAK ACAD SCI,J HEYROVSKY INST PHYS CHEM & ELECTROCHEM,CS-18223 PRAGUE 8,CZECHOSLOVAKIA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1991年 / 40卷 / 05期

关键词：

D O I：

10.1002/qua.560400507

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：

Parts of the potential energy surface of the title process and related processes have been investigated at the SCF/6-31G**, SCF/6-31++G**, and MP2/6-31++G** levels. The investigated reaction is exothermic (-6.23 kcal/mol, MP4/6-31++G**//MP2/6-31++G** levels, ZPE included): A linear intermediate radical anion, Li-H-Li-H.-, is significantly stabilized with respect to LiH + LiH.- (-38.74 kcal/mol, the same level as above). The BSSE at MP2/6-31++G**//MP2/6-31++G** amounts to 1.8 kcal/mol. The title process seems to be suitable for experimental study in molecular beams.

引用

页码：643 / 648

页数：6

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