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 - http://www.scopus.com/inward/record.url?scp=0001261259&partnerID=8YFLogxK
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 -