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Ab initio calculations on the and states of , and Franck–Condon simulation, including anharmonicity, of the single vibronic level emission spectrum of
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10.1063/1.3442748
/content/aip/journal/jcp/132/23/10.1063/1.3442748
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/23/10.1063/1.3442748

Figures

Image of FIG. 1.
FIG. 1.

Simulated SVL emission spectra of obtained employing three different sets of PEFs (the best estimated geometrical parameters of the two states were used in the FCF calculations and a FWHM of was used in the spectral simulation; see text).

Image of FIG. 2.
FIG. 2.

Comparison between the experimental (top; note that the splitting in each vibrational component is due to partially resolved rotational structure; see Ref. 8) and simulated (bottom) SVL emission spectra of employing the best theoretical geometrical parameters of the two states (see text).

Image of FIG. 3.
FIG. 3.

Comparison between the experimental (top; note that the splitting in each vibrational component is due to partially resolved rotational structure; see Ref. 8) and simulated (bottom) SVL emission spectra of employing the best theoretical geometrical parameters of the two states, except for the equilibrium bond angle of the state, which was set to 115.0°. (see text).

Tables

Generic image for table
Table I.

Basis sets used for .

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Table II.

Some technical details for the PEFs obtained using computed RCCSD(T)/AV5Z, RCCSD(T)/ACV5Z and energy points, and for variational calculations of anharmonic vibrational wave functions, of the and state of .

Generic image for table
Table III.

Computed minimum-energy geometrical parameters ( and in angstrom and degrees, respectively; values are specified under method) and the corresponding rotational constants (A, B, and C in ) of the state of .

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Table IV.

Computed minimum-energy geometrical parameters ( and in angstrom and degrees, respectively; values are specified under method) and the corresponding rotational constants (A, B, and C in ) of the state of .

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Table V.

Computed and experimental vibrational frequencies {harmonic , , and ; [fundamental , , and ] in } of the and states of .

Generic image for table
Table VI.

Comparison between available experimental {Em, absor, and CRD refer to emission (Ref. 4), absorption (Ref. 5), and CRD absorption (Ref. 9) studies; is the separation between adjacent (i.e., and ) vibrational levels} and computed vibrational energies (in ) of the and states of obtained using the RCCSD(T)/AV5Z and RCCSD(T)/ACV5Z PEFs.

Generic image for table
Table VII.

Computed electronic energies (; otherwise specified under Method) of the state of relative to the state obtained at different levels of calculation.

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/content/aip/journal/jcp/132/23/10.1063/1.3442748
2010-06-17
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio calculations on the X̃ B21 and Ã A21 states of AsH2, and Franck–Condon simulation, including anharmonicity, of the Ã(0,0,0)-X̃ single vibronic level emission spectrum of AsH2
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/23/10.1063/1.3442748
10.1063/1.3442748
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