Ab initio study of ion transfer in (H2CoHOCH2)+ and (H2COLiOCH2)+

Chih Hung Chu; Jia Jen Ho

doi:10.1016/0009-2614(94)00298-3

Ab initio study of ion transfer in (H₂CoHOCH₂)⁺ and (H₂COLiOCH₂)⁺

Chih Hung Chu, Jia Jen Ho^*

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

The equilibrium geometry of (H₂COHOCH₂)⁺ is found to have a C_s 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, D_2h. 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.

Original language	English
Pages (from-to)	523-530
Number of pages	8
Journal	Chemical Physics Letters
Volume	221
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(94)00298-3
Publication status	Published - 1994 Apr 29

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Ab initio study of ion transfer in (H2CoHOCH2)+ and (H2COLiOCH2)+",

abstract = "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 {\AA} longer than its equilibrium length. The transition barrier turns out to be 1.72 kcal/mol when R(OO) increases to 4.84 {\AA}. The discrepancies for the above trends between proton and lithium ion in formaldehyde dimer complex are further analyzed.",

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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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Ab initio study of ion transfer in (H₂CoHOCH₂)⁺ and (H₂COLiOCH₂)⁺

Abstract

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