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Ab initio calculations on the and states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO
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10.1063/1.2790892
/content/aip/journal/jcp/127/21/10.1063/1.2790892
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/21/10.1063/1.2790892

Figures

Image of FIG. 1.
FIG. 1.

Comparison between experimental (top; from Ref. 1) and simulated SVL emission spectra of HPO, employing the experimentally derived (middle) and best ab initio (bottom) geometries of the two states (see text for details).

Image of FIG. 2.
FIG. 2.

Comparison between experimental (top; from Ref. 1) and simulated SVL emission spectra of DPO, employing the experimentally derived (middle) and best ab initio (bottom) geometries of the two states (see text for details).

Tables

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Table I.

The fitted RCCSD(T) and CASSCF/MRCI potential energy function (PEF) coefficients of the and states, respectively, of HPO obtained using the AVQZ basis set (see text).

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Table II.

Equilibrium geometrical parameters ( and in Å and deg, respectively) and vibrational frequencies of the state of HPO (uncertainties in parentheses) obtained from different sources.

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Table III.

Computed relative electronic energies, (in ), of the state of HPO with respect to the state.

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Table IV.

Optimized geometrical parameters ( and in Å and deg, respectively) and computed vibrational frequencies of the state of HPO (, uncertainties in parentheses).

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Table V.

Summary of various effective geometries and the corresponding rotational constants (when no geometrical parameters are given, the , , and values are derived from high-resolution spectroscopic data; see original work) (, , and in ) of the and states of HPO and DPO (the values of atomic mass used for D, P, and O in the evaluation of the rotational constants of DPO from the specified geometrical parameters are 2.014 101 779, 30.973 762 0, and 15.994 914 63, respectively) obtained from different methods (uncertainties in parentheses).

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/content/aip/journal/jcp/127/21/10.1063/1.2790892
2007-12-06
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on the X̃A′1 and ÃA″1 states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPO
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/21/10.1063/1.2790892
10.1063/1.2790892
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