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.