Files in this item

FilesDescriptionFormat

application/pdf

application/pdf461319.pdf (405kB)
PresentationPDF

application/pdf

application/pdf1257.pdf (16kB)
AbstractPDF

Description

Title:MOLECULAR LINE LISTS FOR SCANDIUM AND TITANIUM HYDRIDE USING THE DUO PROGRAM
Author(s):Lodi, Lorenzo
Contributor(s):Tennyson, Jonathan; Yurchenko, Sergei N.
Subject(s):Metal containing
Abstract:Transition-metal-containing (TMC) molecules often have very complex electronic spectra because of their large number of low-lying, interacting electronic states, of the large multi-reference character of the electronic states and of the large magnitude of spin-orbit and relativistic effects. As a result, fully ab initio calculations of line positions and intensities of TMC molecules have an accuracy which is considerably worse than the one usually achievable for molecules made up by main-group atoms only. In this presentation we report on new theoretical line lists for scandium hydride ScH and titanium hydride TiHfootnote{L. Lodi, S. N. Yurchenko and J. Tennyson, Mol. Phys. (Handy special issue) in press.}. Scandium and titanium are the lightest transition metal atoms and by virtue of their small number of valence electrons are amenable to high-level electronic-structure treatments and serve as ideal benchmark systems. We report for both systems energy curves, dipole curves and various coupling curves (including spin-orbit) characterising their electronic spectra up to about 20 000 cm-1. Curves were obtained using Internally-Contracted Multi Reference Configuration Interaction (IC-MRCI) as implemented in the quantum chemistry package MOLPRO. The curves where used for the solution of the coupled-surface ro-vibronic problem using the in-house program DUO footnote{S. N. Yurchenko, L. Lodi, J. Tennyson and A. V. Stolyarov, Computer Phys. Comms., to be submitted.}. DUO is a newly-developed, general program for the spectroscopy of diatomic molecules and its main functionality will be described. The resulting line lists for ScH and TiH are made available as part of the Exomol project footnote{J. Tennyson and S. N. Yurchenko, Mon. Not. R. Astr. Soc. 2012, 425, 21. See also www.exomol.com.}.
Issue Date:23-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79333
Date Available in IDEALS:2016-01-05


This item appears in the following Collection(s)

Item Statistics