Potential-energy function for intramolecular proton transfer in the malonaldehyde cation

Andrzej L. Sobolewski; Wolfgang Domcke

doi:10.1016/S0009-2614(99)00680-6

Potential-energy function for intramolecular proton transfer in the malonaldehyde cation

Andrzej L. Sobolewski
, Wolfgang Domcke

Heinrich-Heine-University
Institute of Physics of the Polish Academy of Sciences

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

8 Scopus citations

Abstract

The reaction path and the corresponding energy profile for intramolecular hydrogen transfer in the ground state of the malonaldehyde cation have been characterized employing the UHF/MP2, CASSCF and CASPT2 methods. It is found that the malonaldehyde cation represents the interesting case of a very low-barrier intramolecular hydrogen bond. The relevance of these findings for the infrared spectroscopy of cations of intramolecularly hydrogen-bonded π-systems and for femtosecond time-resolved photoelectron spectroscopy of the exited-state dynamics of these systems are briefly discussed.

Original language	English
Pages (from-to)	548-552
Number of pages	5
Journal	Chemical Physics Letters
Volume	310
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(99)00680-6
State	Published - 10 Sep 1999
Externally published	Yes

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title = "Potential-energy function for intramolecular proton transfer in the malonaldehyde cation",

abstract = "The reaction path and the corresponding energy profile for intramolecular hydrogen transfer in the ground state of the malonaldehyde cation have been characterized employing the UHF/MP2, CASSCF and CASPT2 methods. It is found that the malonaldehyde cation represents the interesting case of a very low-barrier intramolecular hydrogen bond. The relevance of these findings for the infrared spectroscopy of cations of intramolecularly hydrogen-bonded π-systems and for femtosecond time-resolved photoelectron spectroscopy of the exited-state dynamics of these systems are briefly discussed.",

author = "Sobolewski, \{Andrzej L.\} and Wolfgang Domcke",

note = "Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft via a guest professorship for ALS.",

year = "1999",

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TY - JOUR

T1 - Potential-energy function for intramolecular proton transfer in the malonaldehyde cation

AU - Sobolewski, Andrzej L.

AU - Domcke, Wolfgang

N1 - Funding Information: This work has been supported by the Deutsche Forschungsgemeinschaft via a guest professorship for ALS.

PY - 1999/9/10

Y1 - 1999/9/10

N2 - The reaction path and the corresponding energy profile for intramolecular hydrogen transfer in the ground state of the malonaldehyde cation have been characterized employing the UHF/MP2, CASSCF and CASPT2 methods. It is found that the malonaldehyde cation represents the interesting case of a very low-barrier intramolecular hydrogen bond. The relevance of these findings for the infrared spectroscopy of cations of intramolecularly hydrogen-bonded π-systems and for femtosecond time-resolved photoelectron spectroscopy of the exited-state dynamics of these systems are briefly discussed.

AB - The reaction path and the corresponding energy profile for intramolecular hydrogen transfer in the ground state of the malonaldehyde cation have been characterized employing the UHF/MP2, CASSCF and CASPT2 methods. It is found that the malonaldehyde cation represents the interesting case of a very low-barrier intramolecular hydrogen bond. The relevance of these findings for the infrared spectroscopy of cations of intramolecularly hydrogen-bonded π-systems and for femtosecond time-resolved photoelectron spectroscopy of the exited-state dynamics of these systems are briefly discussed.

UR - https://www.scopus.com/pages/publications/0001261259

U2 - 10.1016/S0009-2614(99)00680-6

DO - 10.1016/S0009-2614(99)00680-6

M3 - Article

AN - SCOPUS:0001261259

SN - 0009-2614

VL - 310

SP - 548

EP - 552

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Potential-energy function for intramolecular proton transfer in the malonaldehyde cation

Abstract

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