DVR3DUV: A SUITE FOR HIGH ACCURACY CALCULATIONS OF RO-VIBRONIC SPECTRA OF TRIATOMIC MOLECUlES

Zak, Emil J

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https://hdl.handle.net/2142/96846 Copy

Description

Title

DVR3DUV: A SUITE FOR HIGH ACCURACY CALCULATIONS OF RO-VIBRONIC SPECTRA OF TRIATOMIC MOLECUlES

Author(s)

Zak, Emil J

Contributor(s)

Tennyson, Jonathan

Issue Date

6/19/2017

Keyword(s)

Mini-symposium: Multiple Potential Energy Surfaces

Abstract

We present a computer code (DVR3DUV) for calculations of high-accuracy ro-vibronic spectra of triatomic molecules. The current implementation is an extension to the DVR3D suite [1], which operates with the exact kinetic energy operator, a single potential energy surface and a single dipole moment surface (ro-vibrational transitions only). _x000d_ The main function of the new code is calculation of transition intensities between different electronic states in the rotational-vibrational resolution. _x000d_ As a case study, two electronic states of SO$_2$ molecule are considered. Ro-vibrational wavefunctions and energy levels for the ground $tilde{X}^1A_1$ state of SO$_2$ are calculated using Ames PES [2], while energy levels and wavefunctions of the $tilde{C}^1B_2$ state are calculated using textit{ab initio} PES (MRCI-F12-AVTZ). _x000d_ Transition intensities are computed using a) Franck-Condon approximation; b) textit{ab initio} dipole moment surface between the two electronic states. Results are compared to the latest theoretical and experimental works. Future applications of the DVR3DUV code will focus on highly accurate electronic spectra for atmospherically important species, such as ozone molecule. _x000d_ _x000d_ {footnotesize_x000d_ begingroup_x000d_ renewcommand{section}[2]{}%_x000d_ %renewcommand{chapter}[2]{}% for other classes_x000d_ begin{thebibliography}{}_x000d_ _x000d_ bibitem{1} J. Tennyson, M ~A. Kostin, P. Barletta, G. J. Harris, O ~L. Polyansky, J. Ramanlal, N. F. Zobov, Computer Physics Communications 163 (2004) 85–116._x000d_ bibitem{2} X. Huang, D. ~W. Schwenke, T. ~J. Lee, J Chem Phys. 2014 ;140(11):11431_x000d_ end{thebibliography}_x000d_ endgroup} _x000d_

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

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http://hdl.handle.net/2142/96846

DOI

10.15278/isms.2017.MG03

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