Advertisement

A Refined Quartic Potential Surface for S0 Formaldehyde

  • Svetoslav RashevEmail author
  • David C. Moule
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 27)

Abstract

We present an improved quartic potential energy surface for S0 formaldehyde. The field was refined starting from the original Martin, Lee, Taylor ab initio field (Martin et al. in J. Mol. Spectrosc. 160:105, 1993). In the calculations we have been using our recently developed variational vibrational calculation method. During the refinement procedure, all (80) harmonic, cubic and quartic force constants of the original field have been varied sequentially in groups of ten, until the best possible fit between the calculated and experimentally measured results has been obtained for a set of carefully selected 29 frequencies (of A 1 symmetry), extending up to ∼6000 cm−1 of excess vibrational energy.

Keywords

Vibrational Level Hamiltonian Matrix Vibrational Energy Level Morse Oscillator Nonlinear Parameter Estimation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

This research was supported by the National Research and Engineering Council of Canada.

References

  1. 1.
    Moule DC, Walsh AD (1975) Chem Rev 75:67 CrossRefGoogle Scholar
  2. 2.
    Clouthier DJ, Ramsay DA (1983) Annu Rev Phys Chem 34:31 CrossRefGoogle Scholar
  3. 3.
    Hardwick JL, Till SM (1979) J Chem Phys 70:2340 CrossRefGoogle Scholar
  4. 4.
    Brown LR, Hunt RH, Pine AS (1979) J Mol Spectrosc 75:406 CrossRefGoogle Scholar
  5. 5.
    Reisner DE, Field RW, Kinsey JL, Dai HL (1984) J Chem Phys 80:5968 CrossRefGoogle Scholar
  6. 6.
    Bouwens RJ, Hammerschmidt JA, Grzeskowiak MM, Stegink TA, Yorba PM, Polik WF (1996) J Chem Phys 104:460 CrossRefGoogle Scholar
  7. 7.
    Romanowski H, Bowman JM, Harding LB (1985) J Chem Phys 82:4156 CrossRefGoogle Scholar
  8. 8.
    Aoyagi M, Gray SK, Davis MJ (1990) J Opt Soc Am B 7:1859 CrossRefGoogle Scholar
  9. 9.
    Aoyagi M, Gray SK (1991) J Chem Phys 94:195 CrossRefGoogle Scholar
  10. 10.
    Bramley MJ, Carrington T (1993) J Chem Phys 99:8519 CrossRefGoogle Scholar
  11. 11.
    Carter S, Pinnavaia N, Handy NC (1995) Chem Phys Lett 240:400 CrossRefGoogle Scholar
  12. 12.
    Carter S, Handy NC (1996) J Mol Spectrosc 179:65 CrossRefGoogle Scholar
  13. 13.
    Poulin NM, Bramley MJ, Carrington T Jr, Kjaergaard HG, Henry R (1996) J Chem Phys 104:7807 CrossRefGoogle Scholar
  14. 14.
    Burleigh DC, McCoy AB, Sibert EL III (1996) J Chem Phys 104:480 CrossRefGoogle Scholar
  15. 15.
    Luckhaus D (2000) J Chem Phys 113:1329 CrossRefGoogle Scholar
  16. 16.
    Ribeiro F, Iung C, Leforestier C (2002) Chem Phys Lett 362:199 CrossRefGoogle Scholar
  17. 17.
    Bernal R, Lemus R (2006) J Mol Spectrosc 235:218 CrossRefGoogle Scholar
  18. 18.
    Lee H-S, Light JC (2004) J Chem Phys 120:4626 CrossRefGoogle Scholar
  19. 19.
    Mladenovic M (2002) Spectrochim Acta A 58:809 CrossRefGoogle Scholar
  20. 20.
    Harding LB, Ermler WC (1985) J Comput Chem 6:13 CrossRefGoogle Scholar
  21. 21.
    Clabo DA Jr, Allen WD, Remington RB, Yamaguchi Y, Schaeffer HF III (1988) Chem Phys 123:187 CrossRefGoogle Scholar
  22. 22.
    Martin JML, Lee TJ, Taylor PR (1993) J Mol Spectrosc 160:105 CrossRefGoogle Scholar
  23. 23.
    Yagi K, Oyanagi C, Taketsugu T, Hirao K (2003) J Chem Phys 118:1653 CrossRefGoogle Scholar
  24. 24.
    Yachmenev A, Yurchenko SN, Jensen P, Thiel W (2011) J Chem Phys 134:244307 CrossRefGoogle Scholar
  25. 25.
    Handy NC (1987) Mol Phys 61:207 CrossRefGoogle Scholar
  26. 26.
    Rashev S, Moule DC (2012) Spectrochim Acta A, Mol Biomol Spectrosc 87:286–292 CrossRefGoogle Scholar
  27. 27.
    Rashev S, Moule DC, Rashev V (2012) Spectrochim Acta A, Mol Biomol Spectrosc 97:111–118 CrossRefGoogle Scholar
  28. 28.
    Rashev S, Moule DC (2013) Cent Eur J Chem 11(1):1–7 CrossRefGoogle Scholar
  29. 29.
    Rashev S, Moule DC, J Molec Spectrosc, submitted Google Scholar
  30. 30.
    Press WH, Flannery BP, Teukolsky SA, Vetterling WT (1988) Numerical recipes in C. Cambridge University Press, Cambridge Google Scholar
  31. 31.
    Wyatt RE (1989) Adv Chem Phys 73:231 CrossRefGoogle Scholar
  32. 32.
    Cullum JK, Willowghby RA (1985) Lanczos algorithms for large symmetric eigenvalue computations, vols I, II. Birkhauser, Boston Google Scholar
  33. 33.
    Ellsworth KK, Lajiness BD, Lajiness JP, Polik WP (2008) J Mol Spectrosc 252:205 CrossRefGoogle Scholar
  34. 34.
    Yurchenko SN, Thiel W, Jensen P (2007) J Mol Spectrosc 245:126 CrossRefGoogle Scholar

Copyright information

© Springer International Publishing Switzerland 2013

Authors and Affiliations

  1. 1.Institute of Solid State PhysicsBulgarian Academy of SciencesSofiaBulgaria
  2. 2.Department of ChemistryBrock UniversitySt. CatharinesCanada

Personalised recommendations