A Theoretical Study of the A2Σ+-X2Π System of the SIP Molecule

Details A Theoretical Study of the A2Σ+-X2Π System of the SIP Molecule A Theoretical Study of the A2Σ+-X2Π System of the SIP Molecule

Aug 2000

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2000apj...538..675o&link_type=abstract

The Astrophysical Journal, Volume 538, Issue 2, pp. 675-683.

Astronomy and Astrophysics

Astronomy

11

Ism: Molecules, Molecular Data, Molecular Processes

Scientific paper

The A2Σ+ and X2Π electronic states of the SiP species have been investigated theoretically at a very high level of correlation treatment (CASSCF/MRSDCI). Very accurate potential energy curves are presented for both states, as well as the associated spectroscopic constants as derived from the vib-rotational energy levels determined by means of the numerical solution of the radial Schrödinger equation. Electronic transition moment function, oscillator strengths, Einstein coefficients for spontaneous emission, and Franck-Condon factors for the A2Σ+-X2Π system have been calculated. Dipole moment functions and radiative lifetimes for both states have also been determined. Spin-orbit coupling constants are also reported. The radiative lifetimes for the A2Σ+ state, taking into account the spin-orbit diagonal correction to the X2Π state, decrease from a value of 138 ms at v'=0 to 0.48 ms at v'=8, and, for the X2Π state, from 2.32 s at v''=1 to 0.59 s at v''=5. Vibrational and rotational transitions are expected to be relatively strong. In memory of Professor Patan Deen Singh, who died at the age of 56, on 1999 October 9, in São Paulo, Brazil.

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