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Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential
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10.1063/1.3567186
/content/aip/journal/jcp/134/11/10.1063/1.3567186
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3567186

Figures

Image of FIG. 1.
FIG. 1.

Minima for (H2O)Na+, (H2O)2Na+, (H2O)3Na+, and (H2O)4Na+ on the PES.

Image of FIG. 2.
FIG. 2.

Radial distribution function for (H2O)2Na+.

Image of FIG. 3.
FIG. 3.

Simulated infrared spectra for (H2O)2Na+.

Image of FIG. 4.
FIG. 4.

Radial distribution functions for the three isomers of (H2O)3Na+.

Image of FIG. 5.
FIG. 5.

Simulated infrared spectra for the three possible isomers of (H2O)3Na+.

Image of FIG. 6.
FIG. 6.

Simulated infrared spectra for the global minimum structure [a] and higher energy isomer [b] of (H2O)4Na+.

Tables

Generic image for table
Table I.

Comparison of PES and ab initio harmonic frequencies for (H2O)Na+. VCI at the level of four-mode coupling on the PES is also compared with the experimental results of Lisy for (H2O)Na+Ar (Ref. 11). All frequencies are in cm−1.

Generic image for table
Table II.

Comparison between harmonic frequencies on our PES and those calculated using MP2/aVTZ for (H2O)2Na+. All frequencies are in cm−1.

Generic image for table
Table III.

Local-monomer model VCI vibrational energies for (H2O)2Na+ compared with the experimental predissociation IR spectra (Ref. 12). All frequencies are in cm−1.

Generic image for table
Table IV.

Comparison between harmonic frequencies on our PES and those calculated using MP2/aVTZ for (H2O)3Na+ structures. For both isomers B and C the four lowest frequency normal modes are not shown. All frequencies are in cm−1.a

Generic image for table
Table V.

Local-monomer model VCI vibrational energies of the water monomers in the three (H2O)3Na+ clusters as compared to the results from IRPD (Ref. 12). All frequencies are in cm−1.

Generic image for table
Table VI.

Comparison between harmonic frequencies on our PES and those calculated using MP2/aVDZ for (H2O)4Na+. The lowest four frequencies for isomer A and the lowest six frequencies for isomer B are not shown. All frequencies are in cm−1.a

Generic image for table
Table VII.

Local-monomder model for vibrational energies of the water monomers in (H2O)4Na+. All four monomers are equivalent for isomer A, while isomer B has three unique water positions. All frequencies are in cm−1.

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/content/aip/journal/jcp/134/11/10.1063/1.3567186
2011-03-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3567186
10.1063/1.3567186
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