Spectroscopic signatures of proton transfer dynamics in the water dimer cation

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Using full dimensional EOM-IP-CCSD/aug-cc-pVTZ potential energy surfaces, the photoelectron spectrum, vibrational structure, and ionization dynamics of the water dimer radical cation, (H2O)+2, were computed. We also report an experimental photoelectron spectrum which is derived from photoionization efficiency measurements and compares favorably with the theoretical spectrum. The vibrational structure is also compared with the recent experimental work of Gardenier et al. [J. Phys. Chem. A 113, 4772 (2009)] and the recent theoretical calculations by Cheng et al. [J. Phys. Chem. A 113 13779 (2009)]. A reduced dimensionality nuclear Hamiltonian was used to compute the ionization dynamics for both the ground state ... continued below

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Kamarchik, Eugene; Kostko, Oleg; Bowman, Joel M.; Ahmed, Musahid & Krylov, Anna I. December 21, 2009.

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Using full dimensional EOM-IP-CCSD/aug-cc-pVTZ potential energy surfaces, the photoelectron spectrum, vibrational structure, and ionization dynamics of the water dimer radical cation, (H2O)+2, were computed. We also report an experimental photoelectron spectrum which is derived from photoionization efficiency measurements and compares favorably with the theoretical spectrum. The vibrational structure is also compared with the recent experimental work of Gardenier et al. [J. Phys. Chem. A 113, 4772 (2009)] and the recent theoretical calculations by Cheng et al. [J. Phys. Chem. A 113 13779 (2009)]. A reduced dimensionality nuclear Hamiltonian was used to compute the ionization dynamics for both the ground state and first excited state of the cation. The dynamics show markedly different behavior and spectroscopic signatures depending on which state of the cation is accessed by the ionization. Ionization to the ground-state cation surface induces a hydrogen transfer which is complete within 50 femtoseconds, whereas ionization to the first excited state results in a much slower process.

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  • Journal Name: Journal of Chemical Physics

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  • Report No.: LBNL-3334E
  • Grant Number: DE-AC02-05CH11231
  • Office of Scientific & Technical Information Report Number: 983204
  • Archival Resource Key: ark:/67531/metadc1014509

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  • December 21, 2009

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  • Oct. 14, 2017, 8:36 a.m.

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  • Oct. 18, 2017, 10:12 a.m.

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Kamarchik, Eugene; Kostko, Oleg; Bowman, Joel M.; Ahmed, Musahid & Krylov, Anna I. Spectroscopic signatures of proton transfer dynamics in the water dimer cation, article, December 21, 2009; Berkeley, California. (digital.library.unt.edu/ark:/67531/metadc1014509/: accessed January 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.