Computing spectra of open-shell diatomic molecules with duo

Yurchenko, Sergei N.

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https://hdl.handle.net/2142/100754 Copy

Description

Title

Computing spectra of open-shell diatomic molecules with duo

Author(s)

Yurchenko, Sergei N.

Contributor(s)

• Gorman, Maire N.
• Pyatenko, Elizaveta
• Li, Heng Ying
• Ashford, James R.
• Tennyson, Jonathan

Issue Date

2018-06-20

Keyword(s)

Small molecules

Date of Ingest

• 2018-08-17T16:09:41Z
• 2018-12-12T22:35:24Z

Abstract

DUO is a program designed to solve a coupled Schrodinger equation for the motion of nuclei of a given diatomic ¨ molecule characterized by an arbitrary set of electronic states. DUO is capable of both refining potential energy curves (by fitting data to experimental energies or transition frequencies) and producing line lists. Our most recent results of applying DUO to produce hot line lists for open-shell diatomic molecules include NO, SiH, PS and PO, C2, SN and SH and AlH. The published version of DUO only considers truly bound states. We are now working on extending DUO to treat quasi-bound or resonance states, or indeed the continuum itself, using the stabilization method.h As an illustration, we present simulations of spectra of the quasi-bound system A 1Π – X 1Σ + of AlH and of the continuum system A 1Π – X 1Σ + and B 1Σ + – X 1Σ + of NaCl.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Genre of Resource

Conference Paper / Presentation

Language

eng

Permalink

http://hdl.handle.net/2142/100754

DOI

10.15278/isms.2018.WH05

Copyright and License Information

Copyright 2018 Sergei N. Yurchenko

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