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Ab initio potential energy surfaces for both the ground and excited electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl
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10.1063/1.2994736
/content/aip/journal/jcp/129/15/10.1063/1.2994736
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2994736

Figures

Image of FIG. 1.
FIG. 1.

PES of HGeCl in internal coordinates. (a) Contour plot at . (b) Contour plot at . (c) Contour plot at . Contours are spaced by 0.35 eV with the zero defined at the HGeCl minimum.

Image of FIG. 2.
FIG. 2.

Contour plots of 12 vibrational eigenfunctions of HGeCl in Radau coordinates. The three vibrational quantum numbers represent the H–Ge stretching, bending, and Ge–Cl stretching modes, respectively.

Image of FIG. 3.
FIG. 3.

PES of HGeCl in internal coordinates. (a) Contour plot at . (b) Contour plot at . (c) Contour plots at . Contours are spaced by 0.085 eV with the zero defined at the HGeCl minimum.

Image of FIG. 4.
FIG. 4.

Contour plots of six vibrational eigenfunctions of HGeCl in Radau coordinates. The three vibrational quantum numbers represent the H–Ge stretching, bending, and Ge–Cl stretching modes, respectively.

Image of FIG. 5.
FIG. 5.

Calculated stick absorption spectra for the transition from the lowest vibrational level (0, 0, 0) of HGeCl and DGeCl, respectively.

Image of FIG. 6.
FIG. 6.

Calculated stick emission spectra for the transition from several vibrational levels of HGeCl and DGeCl. The experimental spectra are taken from Ref. 15.

Tables

Generic image for table
Table I.

Geometrical parameters for the ground and excited states of HGeCl.

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Table II.

Calculated vibrational energy levels and comparison with experimental results for HGeCl .

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Table III.

Comparison of calculated vibrational energy levels with experimental results for DGeCl .

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Table IV.

Calculated vibrational energy levels and comparison with experimental results for HGeCl .

Generic image for table
Table V.

Calculated vibrational energy levels and comparison with experimental results for DGeCl .

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/content/aip/journal/jcp/129/15/10.1063/1.2994736
2008-10-20
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio potential energy surfaces for both the ground (X̃ A1′) and excited (Ã A1″) electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/15/10.1063/1.2994736
10.1063/1.2994736
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