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ON DIRECTLY SOLVING SCHRÖDINGER EQUATION FOR${\rm H}^+_2$ION BY GENETIC ALGORITHM

Author

Listed:
  • RAJENDRA SAHA

    (Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta-700032, India)

  • S. P. BHATTACHARYYA

    (Department of Physical Chemistry, Indian Association for the Cultivation of Science, Jadavpur, Calcutta-700032, India)

Abstract

Schrödinger equation (SE) is sought to be solved directly for the ground state of${\rm H}^+_2$ion by invoking genetic algorithm (GA). In one approach the internuclear distance(R)is kept fixed, the corresponding electronic SE for${\rm H}^+_2$is solved by GA at eachRand the full potential energy curve (PEC) is constructed. The minimum of the PEC is then located givingVeandRe. Alternatively,VeandReare located in a single run by allowingRto vary simultaneously while solving the electronic SE by genetic algorithm. The performance patterns of the two strategies are compared.

Suggested Citation

  • Rajendra Saha & S. P. Bhattacharyya, 2007. "ON DIRECTLY SOLVING SCHRÖDINGER EQUATION FOR${\rm H}^+_2$ION BY GENETIC ALGORITHM," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 18(02), pages 163-175.
    • Handle: RePEc:wsi:ijmpcx:v:18:y:2007:i:02:n:s0129183107009248
    DOI: 10.1142/S0129183107009248
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