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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
Subject(s):Small molecules
Abstract:\textsc{Duo} is a program designed to solve a coupled Schr{\"o}dinger equation for the motion of nuclei of a given diatomic molecule characterized by an arbitrary set of electronic states.\footnote{ S.N. Yurchenko, L. Lodi, J. Tennyson, and A.V. Stolyarov, \textit{Comput. Phys. Commun.} \textbf{202}, 262 (2016).} \textsc{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 \textsc{Duo} to produce hot line lists for open-shell diatomic molecules include NO,\footnote{A. Wong, S. N. Yurchenko, P. Bernath, H. S. P. Mueller, S. McConkey, and J. Tennyson, \textit{Mon. Not. R. Astron. Soc.} \textbf{470}, 882 (2017).} SiH,\footnote{S. N. Yurchenko, F. Sinden, L. Lodi, C. Hill, M. N. Gorman, and J. Tennyson, \textit{Mon. Not. R. Astron. Soc.} \textbf{473}, 5324 (2018)} PS and PO,\footnote{L. Prajapat, P. Jagoda, L. Lodi, M. N. Gorman, S. N. Yurchenko, and J. Tennyson, \textit{Mon. Not. R. Astron. Soc.} \textbf{472}, 3648 (2017).} C$_2$,\footnote{S. N. Yurchenko, J. Tennyson, and et al, \textit{Mon. Not. R. Astron. Soc.} in preparation (2018).} SN and SH,\footnote{S. N. Yurchenko, W. Bond, M. N. Gorman, L. Lodi, L. K. McKemmish, W. Nunn, R. Shah, and J. Tennyson, \textit{Mon. Not. R. Astron. Soc.} submitted (2018)} and AlH.\footnote{H. Williams, P. C. Leyland, L. Lodi, S. N. Yurchenko, and J. Tennyson, \textit{Mon. Not. R. Astron. Soc.} in preparation (2018).} The published version of \textsc{Duo} only considers truly bound states. We are now working on extending \textsc{Duo} to treat quasi-bound or resonance states, or indeed the continuum itself, using the stabilization method.\footnote{A.U. Hazi, H.S. Taylor, \textit{Phys. Rev. A} \textbf{1}, 1109 (1970)} As an illustration, we present simulations of spectra of the quasi-bound system A~$^1\Pi$ -- X~$^1\Sigma^+$ of AlH and of the continuum system A~$^1\Pi$ -- X~$^1\Sigma^+$ and B~$^1\Sigma^{+}$ -- X~$^1\Sigma^+$ of NaCl.
Issue Date:06/20/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100754
DOI:10.15278/isms.2018.WH05
Other Identifier(s):WH05
Date Available in IDEALS:2018-08-17
2018-12-12


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