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Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
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  • Excited state dynamics, photosynthesis, solarcell, light-driven molecular machine

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Structure and spectral features of H+(H2O)(7): Eigen versus Zundel forms

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Title
Structure and spectral features of H+(H2O)(7): Eigen versus Zundel forms
Author
Shin, IlgyouPark, MinaMin, Seung KyuLee, Eun CheolSuh, Seung BumKim, Kwang S.
Keywords
Computer simulation; Eigenvalues and eigenfunctions; Electric excitation; Molecular dynamics; Perturbation techniques; Quantum theory
Issue Date
2006-12
Publisher
AMER INST PHYSICS
Citation
JOURNAL OF CHEMICAL PHYSICS, v.125, no.23, pp. -
Abstract
The two dimensional (2D) to three dimensional (3D) transition for the protonated water cluster has been controversial, in particular, for H+(H2O)(7). For H+(H2O)(7) the 3D structure is predicted to be lower in energy than the 2D structure at most levels of theory without zero-point energy (ZPE) correction. On the other hand, with ZPE correction it is predicted to be either 2D or 3D depending on the calculational levels. Although the ZPE correction favors the 3D structure at the level of coupled cluster theory with singles, doubles, and perturbative triples excitations [CCSD(T)] using the aug-cc-pVDZ basis set, the result based on the anharmonic zero-point vibrational energy correction favors the 2D structure. Therefore, the authors investigated the energies based on the complete basis set limit scheme (which we devised in an unbiased way) at the resolution of the identity approximation Moller-Plesset second order perturbation theory and CCSD(T) levels, and found that the 2D structure has the lowest energy for H+(H2O)(7) [though nearly isoenergetic to the 3D structure for D+(D2O)(7)]. This structure has the Zundel-type configuration, but it shows the quantum probabilistic distribution including some of the Eigen-type configuration. The vibrational spectra of MP2/aug-cc-pVDZ calculations and Car-Parrinello molecular dynamics simulations, taking into account the thermal and dynamic effects, show that the 2D Zundel-type form is in good agreement with experiments. (c) 2006 American Institute of Physics.
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DOI
10.1063/1.2404659
ISSN
0021-9606
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PHY_Journal Papers
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