TY - JOUR
T1 - Ab initio study of ion transfer in (H2CoHOCH2)+ and (H2COLiOCH2)+
AU - Chu, Chih Hung
AU - Ho, Jia Jen
PY - 1994/4/29
Y1 - 1994/4/29
N2 - The equilibrium geometry of (H2COHOCH2)+ is found to have a Cs structure. A double well potential and a 3.49 kcal/mol barrier are found on the study of energetics of proton transfer at a fixed equilibrium interoxygen distance. The equilibrium geometry of the lithium analogue, (H2COLiOCH2)+, is highly symmetric, D2h. There is no double well in the Li transfer potential until the two oxygen extremes are elongated 1.2 Å longer than its equilibrium length. The transition barrier turns out to be 1.72 kcal/mol when R(OO) increases to 4.84 Å. The discrepancies for the above trends between proton and lithium ion in formaldehyde dimer complex are further analyzed.
AB - The equilibrium geometry of (H2COHOCH2)+ is found to have a Cs structure. A double well potential and a 3.49 kcal/mol barrier are found on the study of energetics of proton transfer at a fixed equilibrium interoxygen distance. The equilibrium geometry of the lithium analogue, (H2COLiOCH2)+, is highly symmetric, D2h. There is no double well in the Li transfer potential until the two oxygen extremes are elongated 1.2 Å longer than its equilibrium length. The transition barrier turns out to be 1.72 kcal/mol when R(OO) increases to 4.84 Å. The discrepancies for the above trends between proton and lithium ion in formaldehyde dimer complex are further analyzed.
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U2 - 10.1016/0009-2614(94)00298-3
DO - 10.1016/0009-2614(94)00298-3
M3 - Article
AN - SCOPUS:0010761052
VL - 221
SP - 523
EP - 530
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 5-6
ER -