AB-INITIO STUDY ON THE METHANOL-WATER CATION-RADICAL POTENTIAL-ENERGY SURFACE

被引:11
作者
BURCL, R [1 ]
HOBZA, P [1 ]
机构
[1] CZECHOSLOVAK ACAD SCI, J HEYROVSKY INST PHYS CHEM & ELECTROCHEM, CS-18223 PRAGUE, CZECHOSLOVAKIA
来源
THEORETICA CHIMICA ACTA | 1993年 / 87卷 / 1-2期
关键词
AB-INITIO STUDY; METHANOL WATER CATION RADICAL; H-BONDED AND HEMIBONDED STRUCTURES;
D O I
10.1007/BF01113532
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
Potential energy surface for reaction of CH3OH+. and H2O was investigated at MP2/3-21G*(O) and MP2/6-31G* levels. Six minima and four saddle points were localized. The three deepest minima are of H-bond type while the fourth one possesses the three-electron hemibond.
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页码:97 / 105
页数:9
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