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Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of , , and isotopologues
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10.1063/1.3183166
/content/aip/journal/jcp/131/3/10.1063/1.3183166
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/3/10.1063/1.3183166

Figures

Image of FIG. 1.
FIG. 1.

Computed IR spectra of the (a) , (b) , (c) , and (d) isotopologues of the Zundel cation with assignments of the most important peaks.

Image of FIG. 2.
FIG. 2.

For comparison of the computed MCTDH IR spectrum (full line) with an experimental spectrum measured using Ar as the messenger atom (dotted line) (Ref. 14).

Image of FIG. 3.
FIG. 3.

For comparison of the computed MCTDH IR spectrum (full line) with an experimental spectrum measured using Ar as the messenger atom (dotted line) (Ref. 16).

Image of FIG. 4.
FIG. 4.

For comparison of the computed MCTDH IR spectrum (full line) with an experimental spectrum of measured using Ar as the messenger atom (dotted line) (Ref. 16). The experimental spectrum is a statistical mixture of the spectrum corresponding to H in the central position and of the spectrum corresponding to H in an external position (Ref. 16).

Tables

Generic image for table
Table I.

Zero-point energies of the isotopologues , , , and . DMC energies of Refs. 16 and 21, MCTDH energies computed with a (12,22,22,16,10,10) SPF basis, and MCTDH-DMC energy difference.

Generic image for table
Table II.

For each isotopologue, vibrational eigenenergies in the lowest frequency region computed with the BIR algorithm. The calculations were performed with a (12,26,16,12,8,8) SPF basis.

Generic image for table
Table III.

For each isotopologue, vibrational energies of various eigenstates in the middle and high frequency regions. The energies were obtained by Fourier analysis of the autocorrelation function of propagated wave packets corresponding to either the dipole-operated ground state or zeroth-order states. As discussed in the text, the naming of eigenstates and in the case is a bit arbitrary due to the strong mixing of the underlying zeroth-order states.

Generic image for table
Table IV.

For , matrix elements , where is a zeroth-order state and is an eigenstate. The naming of each eigenstate is based on the leading contribution of the zeroth-order states .

Generic image for table
Table V.

For , matrix elements , where is a zeroth-order state and is an eigenstate. The naming of each eigenstate is based on the leading contribution of the zeroth-order states .

Generic image for table
Table VI.

For , matrix elements , where is a zeroth-order state and is an eigenstate. The naming of each eigenstate is based on the leading contribution of the zeroth-order states . The assignment of eigenstates marked with a tilde is a bit arbitrary due to the strong underlying mixing of zeroth-order states.

Generic image for table
Table VII.

For , matrix elements , where is a zeroth-order state and is an eigenstate. The naming of each eigenstate is based on the leading contribution of the zeroth-order states .

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/content/aip/journal/jcp/131/3/10.1063/1.3183166
2009-07-17
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Full dimensional (15 dimensional) quantum-dynamical simulation of the protonated water-dimer IV: Isotope effects in the infrared spectra of D(D2O)2+, H(D2O)2+, and D(H2O)2+ isotopologues
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/3/10.1063/1.3183166
10.1063/1.3183166
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