Computing spectra of open-shell diatomic molecules with duo
Yurchenko, Sergei N.
Loading…
Permalink
https://hdl.handle.net/2142/100754
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
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.
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.
