Skip to main content

Advertisement

SpringerLink
Log in

Structural and spectroscopic studies of water-alkaline earth ion micro clusters: an alternate approach using genetic algorithm in conjunction with quantum chemical methods

  • Original paper
  • Published:
Indian Journal of Physics Aims and scope Submit manuscript

Abstract

We present an approach of using a stochastic optimization technique namely genetic algorithm in association with quantum chemical methods to first elucidate structure and then infrared spectroscopy and thermochemistry of water-alkaline earth metal ion clusters. We show that an initial determination of structure using stochastic techniques and following it up with quantum chemical calculation can lead to much faster convergence to high quality structures for these systems. Infrared spectroscopic, thermochemical calculations and natural population analysis based charges on the central metal ions are done to further ascertain the correctness of the structures using our technique. We have done a comparative study with a pure density functional theory calculation and have shown that even for very poor starting guess geometries genetic algorithm in conjunction with density functional theory indeed converges to global structure while pure density functional theory can encounter problems in certain situations to arrive at global geometry. We have also discussed usefulness of Unimodal Normal distribution crossover for handling situation with real coded variables.

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

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

References

  1. T Megyes, T Grosz, T Radani, I Bako and G Palinkas J. Phys. Chem. A 108 7261 (2004)

    Article  Google Scholar 

  2. M Peschke, A T Blades and P Kebarle J. Am. Chem. Soc. 122 10440 (2000)

    Article  Google Scholar 

  3. SE Rodriguez-Cruz, RA Jockusch and ER Williams J. Am. Chem. Soc. 121 8898 (1999)

    Article  Google Scholar 

  4. GN Merrill, SP Webb and DB Bivin J. Phys. Chem. A 107 386 (2003)

    Article  Google Scholar 

  5. M Pavlov, PEM Siegbahn and M Sandstrom J. Phys. Chem. A 102 219 (1998)

    Article  Google Scholar 

  6. DR Carl, RM Moision and PB Armentrout Int. J. Mass Spectron. 265 308 (2007)

    Article  ADS  Google Scholar 

  7. M Adrian-Scotto, G Mallet and D Vasilescu THEOCHEM 728 231 (2005)

    Article  Google Scholar 

  8. I Tunell and C Lim Inorg. Chem. 45 4811 (2006)

    Article  Google Scholar 

  9. AT Blades, P Jayaweera, MG Ikonomov and P Kebarle J. Chem. Phys. 92 5900 (1990)

    Article  ADS  Google Scholar 

  10. B Dutta, R De and J Chowdhury Indian J. Phys. 87 855 (2013)

  11. S Gunasekaran, K Rajalakshmi and S Kunaresan Indian J. Phys. 87 723 (2013)

    Article  ADS  Google Scholar 

  12. Y Sert, F Ucun and M Böyükata Indian J. Phys. 87 113 (2013)

  13. Y Sert, F Ucun and M Böyükata Indian J. Phys. 86 859 (2012)

  14. T Rasheed and S Ahmad Indian J. Phys. 85 239 (2011)

    Article  ADS  Google Scholar 

  15. GD Markham, JP Glusker and CW Bock J. Phys. Chem. B 106 5118 (2002)

    Article  Google Scholar 

  16. A Kerridge and N Kaltsoyannis Chem. Eur. J. 17 5060 (2011)

    Article  Google Scholar 

  17. JS Rao, TC Dinadayalane, J Leszczynski and GN Sastry J. Phys. Chem. A 112 12944 (2008)

    Article  Google Scholar 

  18. YI Neela, AS Mahadevi and GN Sastry Struct. Chem. 24 (2012)

  19. XL Lei and BC Pan J. Phys. Chem. A 114 7595 (2010)

    Article  Google Scholar 

  20. DR Carl and PB Armentrout J. Phys. Chem. A 116 3802 (2012)

    Article  Google Scholar 

  21. MF Bush et al. J. Am. Chem. Soc. 131 13270 (2009)

  22. M Peschke, AT Blades and P Kebarle J. Phys. Chem. A 102 9978 (1998)

    Article  Google Scholar 

  23. N Okai, H Ishikawa and K fuke Chem. Phys. Lett. 415 155 (2005).

    Article  ADS  Google Scholar 

  24. S Kirkpatrick, CD Gelatt and MP Vecchi Science 220 671 (1983)

    Article  MATH  MathSciNet  ADS  Google Scholar 

  25. DM Deaven and KM Ho Phys. Rev. Lett. 75 288 (1995)

    Article  ADS  Google Scholar 

  26. RL Johnston Dalton. Trans. 4193 (2003)

  27. R Ismail and RL Johnston Phys. Chem. Chem. Phys. 12 8607 (2010)

    Article  Google Scholar 

  28. B Hartke Chem. Phys. Lett. 258 144 (1996)

    Article  ADS  Google Scholar 

  29. P Chaudhury and SP Bhattacharyya Chem. Phys. 241 313 (1999)

    Article  ADS  Google Scholar 

  30. DE Goldberg Genetic Algorithm in Search, Optimization and Machine learning (USA: Addison-Wesley) (1989)

    Google Scholar 

  31. J Holland Adaptation in Natural and Artificial Systems (USA: University of Michigan Press) (1975).

    Google Scholar 

  32. M Mitchell An introduction to Genetic Algorithm (England: MIT Press Cambridge) (1998)

    Google Scholar 

  33. S Ganguly Neogi and P Chaudhury J. Comput. Chem. 33 629 (2012)

    Article  Google Scholar 

  34. S Ganguly Neogi and P Chaudhury J. Comput. Chem. 34 471 (2013)

    Article  Google Scholar 

  35. DJ Earl and MW Deem Phys. Chem. Chem. Phys. 7 3910 (2005)

    Article  Google Scholar 

  36. DJ Wales and HA Scheraga Science 285 1368 (1999)

    Article  Google Scholar 

  37. BS Gonzalez, J Hernandez-Rojas and DJ Wales Chem. Phys. Lett. 412 23 (2005)

    Article  ADS  Google Scholar 

  38. PK Doye and DJ Wales J. Chem. Phys. 111 11070 (1999)

    Google Scholar 

  39. NL Jorgensen, J Chandrasekhar, JD Madura, RW Impey and ML Klein J. Chem. Phys. 79 926 (1983)

    Article  ADS  Google Scholar 

  40. WL Jorgensen J. Am. Chem. Soc. 103 335 (1981)

    Article  Google Scholar 

  41. J Aqvist J. Phys. Chem. 94 8021 (1990)

    Article  Google Scholar 

  42. I Ono and S Kobayashi J. Jap. Soc. Art. Int. 14 1146 (2003)

    Google Scholar 

  43. H Kita, I Ono and S Kobayashi Proc. IEEE Cong. Evol. Comput. 1581 (1999)

  44. SG Neogi and P Chaudhury J. Comput. Chem. 35 51 (2014)

    Article  Google Scholar 

  45. I Rata et al. Phys. Rev. Lett. 85 546 (2000)

  46. J Kennedy and R Eberhart Proc. IEEE 4 1942 (1995)

  47. K Sarkar, R Sharma and SP Bhattacharya J. Chem. Theory Comput. 6 718 (2010)

    Article  Google Scholar 

  48. J Frisch et al. Gaussian 09 Revision B.01 (Pittsburgh: Gaussian, Inc.) (2010)

    Google Scholar 

Download references

Acknowledgments

S G Neogi is thankful to University Grants Commission (UGC) for financial support in granting a Senior Research Fellowship. P Chaudhury thanks UGC for granting a major research project.

Author information

Authors and Affiliations

  1. Department of Chemistry, University of Calcutta, 92, A P C Road, Kolkata, 700 009, West Bengal, India

    S. Ganguly Neogi & P. Chaudhury

Authors
  1. S. Ganguly Neogi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. P. Chaudhury
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to P. Chaudhury.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Ganguly Neogi, S., Chaudhury, P. Structural and spectroscopic studies of water-alkaline earth ion micro clusters: an alternate approach using genetic algorithm in conjunction with quantum chemical methods. Indian J Phys 88, 781–793 (2014). https://doi.org/10.1007/s12648-014-0478-6

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s12648-014-0478-6

Keywords

PACS Nos.

Search

Navigation