Computational spectroscopy of NCS in the renner-degenerate electronic state X̃ 2Π
Jensen, Per
Loading…
Permalink
https://hdl.handle.net/2142/100627
Description
Title
Computational spectroscopy of NCS in the renner-degenerate electronic state X̃ 2Π
Author(s)
Jensen, Per
Contributor(s)
Hirano, Tsuneo
Nagashima, Umpei
Galleguillos Kempf, Sarah Caroll
Freund, Jens
Issue Date
2018-06-18
Keyword(s)
Mini-symposium: New Ways of Understanding Molecular Spectra
Abstract
X˜ 2Π NCS is a Renner-degenerate linear molecule whose rovibronic spectrum is greatly complicated by the Renner effect and all-pervading resonances. As an alternative avenue to understanding this spectrum, we have calculated values of the ro-vibronic energies, intensities, and rotational constants by direct numerical solution of the rovibronic Schrodinger ¨ equation with the RENNER program.a All values obtained are in good agreement with the available experimental data. Rovibronic spectra are also simulated. The Renner calculations are 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.
Use this login method if you
don't
have an
@illinois.edu
email address.
(Oops, I do have one)
IDEALS migrated to a new platform on June 23, 2022. If you created
your account prior to this date, you will have to reset your password
using the forgot-password link below.
