Computational spectroscopy of NCS in the Renner-degenerate electronic state [formula omitted

Abstract

X∼2Π NCS is a Renner-degenerate linear molecule. Based on three-dimensional potential energy surfaces and dipole moment surfaces computed ab initio for NCS in the X∼2Π electronic ground state at the core-valence, full-valence MR-SDCI+Q/[aug-cc-pCVQZ(N, C, S)] level of theory, we have calculated values of the ro-vibronic energies, intensities, and rotational constants. All values obtained are in good agreement with the available experimental data. Ro-vibronic spectra are also simulated in RENNER calculations.