Skip to main content
SpringerLink
Log in

Theoretical Exploration of the Vibrational Structure and IVR of S0 Thiophosgene at High Excitation Energies

  • Conference paper
  • First Online:
Quantum Systems in Physics, Chemistry, and Biology

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 30))

  • 1146 Accesses

Abstract

In this work, we review our recent theoretical work on the vibrational level structure and vibrational mixing characteristics of very highly vibrationally excited S 0 thiophosgene (in the range of dissociation at ~20000 cm−1), using our recently developed vibrational variational calculation method and a recently derived refined and modified quartic potential energy surface. We also present and discuss some new results, especially concerning the statistical treatment of the computationally obtained data that complement and extend the previously obtained picture. We compare the results from our calculations to the available experimentally measured dataset (derived from SEP and LIF spectra) and draw conclusions about the character and extent of vibrational mixing in this highly interesting range of vibrational excitation energies.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution
Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 169.00
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 219.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 219.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  1. Felker PM, Zewail AH (1988) Adv Chem Phys 70:265

    CAS  Google Scholar 

  2. Uzer T, Miller WH (1991) Phys Rep 199:73

    Article  CAS  Google Scholar 

  3. Gruebele M, Bigwood R (1998) Int Rev Phys Chem 17:91

    Article  CAS  Google Scholar 

  4. Gruebele M, Bigwood R (2000) Adv Chem Phys 114:193

    Google Scholar 

  5. Gruebele M, Wolynes PG (2004) Acc Chem Res 37:261

    Article  CAS  Google Scholar 

  6. Chowdary PD, Gruebele M (2008) Phys Rev Lett 101:250603

    Article  CAS  Google Scholar 

  7. Strickler B, Gruebele M (2004) Chem Phys Phys Chem 6:3786

    Article  CAS  Google Scholar 

  8. Berrios E, Pratt S, Tripathi P, Gruebele M (2013) J Phys Chem A 117:12082

    Article  CAS  Google Scholar 

  9. Rashev S, Moule DC (2012) Spectrochim Acta A 87:286

    Article  CAS  Google Scholar 

  10. Rashev S, Moule DC (2015) Spectrochim Acta A 140:305

    Article  CAS  Google Scholar 

  11. Rashev S, Moule DC (2016) J Theor Chem Comput 15:1650005

    Article  CAS  Google Scholar 

  12. Maciejewski A, Steer RP (1993) Chem Rev 93:67

    Article  CAS  Google Scholar 

  13. Moule DC, Burling IR, Liu H, Lim EC (1999) J Chem Phys 111:5027

    Article  CAS  Google Scholar 

  14. Moule DC, Lim EC (1999) J Chem Phys 110:9341

    Article  CAS  Google Scholar 

  15. Fujiwara T, Lim EC, Judge RH, Moule DC (2006) J Chem Phys 124:124301

    Article  Google Scholar 

  16. Sibert EL, Gruebele M (2006) J Chem Phys 124:024317

    Article  Google Scholar 

  17. Jung C, Taylor HS, Sibert EL (2006) J Phys Chem A 110:5317

    Article  CAS  Google Scholar 

  18. Keshavamurthy S (2012) J Chem Sci 124:291

    Article  CAS  Google Scholar 

  19. Bigwood R, Milam B, Gruebele M (1998) Chem Phys Lett 287:333

    Article  CAS  Google Scholar 

  20. Lee S, Engel M, Gruebele M (2006) Chem Phys Lett 420:151

    Article  CAS  Google Scholar 

  21. Lowell RJ, Jones EA (1960) J Mol Spectrosc 4:173–189

    Article  Google Scholar 

  22. Downs J (1963) Spectrochim Acta 19:1165

    Article  CAS  Google Scholar 

  23. Brand JCD, Callomon JH, Moule DC, Tyrrell J, Goodwin TH (1965) Trans Faraday Soc 61:2365

    Article  CAS  Google Scholar 

  24. Frenzel CA, Blick KE, Bennett CR, Niedenzu K (1970) J Chem Phys 53:198

    Article  CAS  Google Scholar 

  25. McKellar ARW, Billinghurst BE (2010) J Mol Spectrosc 260:66

    Article  CAS  Google Scholar 

  26. McKellar ARW, Billinghurst BE (2015) J Mol Spectrosc 315:24

    Article  CAS  Google Scholar 

  27. Chowdary PD, Strickler B, Lee S, Gruebele M (2007) Chem Phys Lett 434:182

    Article  CAS  Google Scholar 

  28. Handy NC (1987) Mol Phys 61:207

    Article  CAS  Google Scholar 

  29. Cullum JK, Willowghby RA (1985) Lanczos algorithms for large symmetric eigenvalue computations, vols I, II. Birkhauser, Boston

    Google Scholar 

  30. Wyatt RE (1989) Adv Chem Phys 73:231

    CAS  Google Scholar 

  31. Press WH, Flannery BP, Teukolsky SA, Vetterling WR (1988) Numerical recipes in C. Cambridge University Press, Cambridge

    Google Scholar 

  32. Rashev S, Bivas I, Moule DC (2007) Chem Phys Lett 438:153

    Article  CAS  Google Scholar 

  33. Davisson JL, Brinkmann NR, Polik WF (2012) Mol Phys 110:2587

    Article  CAS  Google Scholar 

  34. Valiev M, Bylaska EJ, Govind N, Kowalski K, Straatsma TP, van Dam HJJ, Wang D, Nieplocha J, Apra E, Windus TL, de Jong WA (2010) Comput Phys Commun 181:1477

    Article  CAS  Google Scholar 

  35. Csaszar AG, Mills IM (1997) Spectrochim Acta A 53:1101

    Article  Google Scholar 

  36. Czako G, Furtenbacher T, Csaszar AG, Szalay V (2004) Mol Phys 102:2411

    Article  CAS  Google Scholar 

  37. Fortenberry RC, Huang X, Yachmenev A, Thiel W, Lee TJ (2013) Chem Phys Lett 574:1

    Article  CAS  Google Scholar 

  38. Porter CE, Thomas RG (1956) Phys Rev 104:483

    Article  CAS  Google Scholar 

  39. Polik WF, Guyer DR, Miller WH, Moore CB (1990) J Chem Phys 92:3471

    Article  CAS  Google Scholar 

  40. Berry MV, Tabor M (1977) Proc Roy Soc London Ser A 356:375

    Article  Google Scholar 

  41. Wigner EP (1932) Phys Rev 40:749

    Article  CAS  Google Scholar 

  42. Brody TA (1972) Nuovo Cimento Lett 7:482

    Article  Google Scholar 

  43. Keshavamurthy S (2013) J Phys Chem A 117:8729

    Article  CAS  Google Scholar 

Download references

Acknowledgements

This research was supported by the National Research and Engineering Council of Canada and by the Project INERA, under contract REGPOT 316309.

Author information

Authors and Affiliations

  1. Institute of Solid State Physics, Bulgarian Academy of Sciences, Tsarigradsko chaussee 72, 1784, Sofia, Bulgaria

    Svetoslav Rashev

  2. Department of Chemistry, Brock University, St. Catharines, ON, L2S3A1, Canada

    David C. Moule

Authors
  1. Svetoslav Rashev
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. David C. Moule
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Svetoslav Rashev .

Editor information

Editors and Affiliations

  1. Chemistry and Pharmacy, University of Sofia, Sofia, Bulgaria

    Alia Tadjer

  2. Inst for Nuclear Res & Nuclear Ener, Sofia, Bulgaria

    Rossen Pavlov

  3. Laboratoire de Chimie Physique, CNRS & UPMC Laboratoire de Chimie Physique, Paris, France

    Jean Maruani

  4. Department of Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  5. CSIC, Madrid, Spain

    Gerardo Delgado-Barrio

1 Electronic Supplementary Material

Below is the link to the electronic supplementary material.

Supplementary material 1 (DOCX 19 kb)

Rights and permissions

Reprints and permissions

Copyright information

© 2017 Springer International Publishing AG

About this paper

Cite this paper

Rashev, S., Moule, D.C. (2017). Theoretical Exploration of the Vibrational Structure and IVR of S0 Thiophosgene at High Excitation Energies. In: Tadjer, A., Pavlov, R., Maruani, J., Brändas, E., Delgado-Barrio, G. (eds) Quantum Systems in Physics, Chemistry, and Biology. Progress in Theoretical Chemistry and Physics, vol 30. Springer, Cham. https://doi.org/10.1007/978-3-319-50255-7_14

Download citation

Publish with us

Policies and ethics

Search

Navigation