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Title:Non-adiabatic Calculations Of Spectra Of Open-shell Diatomic Molecules
Author(s):Yurchenko, Sergei N.
Subject(s):Theory and Computation
Abstract:%\begin{wrapfigure}{l}{3cm} %\includegraphics[scale=0.2]{Sergey_03.eps} %\end{wrapfigure} Non-adiabatic couplings (NACs) or derivative couplings (DDRs) between nearly degenerate states can be significant or even divergent. NACs arise from nuclear gradients of electronic wave functions around avoided crossings between adiabatic potential energy curves. Large values of NACs result in strong interaction between corresponding adiabatic states, making the adiabatic approximation invalid. In this work we consider NACs in the case of diatomic open-shell molecules and implement a diabatizaton methodology in the variatonal code \textsc{Duo}.\footnote{S.~N. Yurchenko, L.~Lodi, J.~Tennyson, A.~V. Stolyarov, \emph{Comput. Phys. Commun.}, 2016, \textbf{202}, 262 -- 275; publicly available at \textit{https://github.com/ExoMol}.} The methodology is based on a unitary transformation to the so-called quasi-diabatic states defined to provide smooth (with respect to nuclear coordinates) behaviour of different properties, such as spin-orbit curves, (transition) dipole moment curves etc. As example, rovibronic calculations of the electronic spectra of yttrium oxide, YO,\footnote{A.~N. Smirnov, V.~G. Solomonik, S.~N. Yurchenko, J.~Tennyson, \emph{Phys. Chem. Chem. Phys.}, 2019, \textbf{21}, 22794--22810.} in the quasi-diabatic representation will be presented. \vspace{2cm}
Issue Date:2021-06-23
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/111521
Date Available in IDEALS:2021-09-24


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