화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.9, 1678-1685, 2009
Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin-Orbit Coupling
The potential energy curves of the 23 Omega states generated from the 12 valence A-S states of silicon monochloride cation are calculated for the first time using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted cc-pV5Z basis set. Spin-orbit coupling is taken into account by the state interaction approach with the full Breit-Pauli Hamiltonian. Very good agreement is achieved between our computed spectroscopic properties and the available experimental data. In particular, the adiabatic excitation energies of the a(3)Pi(0+) and a(3)Pi(1) states computed by us are 31 708 and 31 830 cm(-1), respectively, in excellent agreement with the respective experimental values of 31 721 +/- 2 and 31 836 +/- 3 cm(-1). The curve crossings and the predissociation mechanism are investigated. The transition dipole moments are analyzed and the transition properties of the a(3)Pi(0+) -Chi(1)Sigma(+)(0+) and a(3)Pi(1) - Chi(1)Sigma(+)(0+) transitions are predicted, including the Franck-Condon factors and the radiative lifetimes.