IcMRCI+Q Study of the Spectroscopic Properties of the 14 Λ-S and 49 Ω States of the SiN- Anion in the Gas Phase.

ABSTRACT: This paper calculates the potential energy curves of the 14 Λ-S and 49 Ω states, which come from the first three dissociation channels of the SiN- anion. These calculations are conducted using the valence internally contracted multireference configuration interaction and the Davidson correction approach. Core-valence correlation and scalar relativistic corrections are taken into account. The potential energies are extrapolated to the complete basis set limit. The spin-orbit coupling is computed using the state interaction approach with the Breit-Pauli Hamiltonian. We found that the X¹Σ⁺ (υ'' = 0-23) and a³Σ⁺ (υ' = 0-2) states of SiN- are stable at the computed adiabatic electron affinity value of 23,262.27 cm-1 for SiN. Based on the calculated potential energy curves, the spectroscopic par

SUBMITTER: Xing W 

PROVIDER: S-EPMC6017747 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature