Theoretical Study of Infrared Spectra of OCS-( pH2 )2 , OCS-( oD2 )2 , OCS-(HD)2 , and Mixed OCS- pH2 -He Trimers

The Journal of Physical Chemistry. a
Jing-Min LiuHui Li

Abstract

The calculated rovibrational energy levels and infrared spectra for OCS-( pH2)2, OCS-( oD2)2, OCS-(HD)2and mixed OCS- pH2-He trimers are obtained by performing the exact basis-set calculations for the first time based on the newly developed potential energy surfaces ( J. Chem. Phys. 2017, 147, 044313). The "adiabatic-hindered-rotor" (AHR) method is used for reduced-dimension treatment of the hydrogen rotation. The predicted band origin shifts and the infrared spectra are in good agreement with the available experimental values: for the band origin shifts and infrared transitions, the root-mean-square(rms) deviations are smaller than 0.044 and 0.002 cm-1, respectively. We extend the assignments to the unrecorded infrared transitions for OCS-( pH2)2and OCS-(HD)2complexes and identify the infrared spectra for OCS-( oD2)2and OCS- pH2-He for the first time. Three-dimensional density distributions for the ground states of OCS-( pH2)2, OCS- pH2-He, and OCS-(He)2show that the pH2molecules are localized in their corresponding global minimum regions, while the pronounced locations of the He atoms are missing in OCS- pH2-He and OCS-(He)2with forming incomplete circles around the OCS axis. A clear tunneling splitting is observed for the to...Continue Reading

References

Jan 7, 2003·Physical Review Letters·Yongkyung Kwon, K Birgitta Whaley
May 28, 2005·The Journal of Chemical Physics·F PaesaniK B Whaley
Aug 6, 2005·The Journal of Chemical Physics·Xiao-Gang WangA R W McKellar
Jan 6, 2006·The Journal of Chemical Physics·Jian Tang, A R W McKellar
Jul 11, 2006·The Journal of Chemical Physics·F Paesani, K B Whaley
Aug 11, 2007·The Journal of Chemical Physics·Zhenhong YuWolfgang Jäger
Dec 3, 2008·The Journal of Chemical Physics·Konrad PatkowskiAllan H Harvey
Dec 3, 2008·The Journal of Chemical Physics·Julie M Michaud, Wolfgang Jäger
Oct 22, 2009·The Journal of Physical Chemistry. a·Xiao-Gang WangA R W McKellar
Jun 10, 2010·The Journal of Chemical Physics·Hui LiRobert J Le Roy
Sep 21, 2010·The Journal of Chemical Physics·Hui LiRobert J Le Roy
Jan 15, 2011·Physical Review Letters·Hui LiA R W McKellar
Jun 2, 2011·The Journal of Physical Chemistry. a·Hui LiPierre-Nicholas Roy
Sep 26, 2012·Physical Review Letters·P L RastonP-N Roy
Mar 8, 2013·The Journal of Chemical Physics·Piotr JankowskiKrzysztof Szalewicz
Jul 26, 2013·The Journal of Chemical Physics·Lecheng WangPierre-Nicholas Roy
Mar 22, 2014·Reports on Progress in Physics·Tao Zeng, Pierre-Nicholas Roy
Jan 3, 2013·The Journal of Physical Chemistry Letters·Tao ZengPierre-Nicholas Roy
May 2, 2017·The Journal of Physical Chemistry. a·Paul L Raston, Wolfgang Jäger

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Citations

Sep 17, 2019·Physical Review Letters·Hui LiPierre-Nicholas Roy

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