Rotational-vibrational energies of diatomic hydrogen using the finite-element method

Prabhu, DK (1995) Rotational-vibrational energies of diatomic hydrogen using the finite-element method. Technical Report. National Aeronautical Laboratory, Bangalore, India.

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    The energy levels (both rotational and vibrational) of diatomic molecules are computed by applying the Galerkin finite-element method to the radial Schrodinger equation. Four-noded cubic or five-noded quartic Lobatto elements are used in the calculations. Three empirical forms of the13; internuclear potential, viz., Morse, Lippincott, and Hulburt-Hirschfelder potentials, are incorporated into the code. The code is applied to the ground electronic state of the hydrogen molecule and the rotational-vibrational energies are computed. The computed energy levels are13; then used in a statistical partition function routine to compute the thermodynarnic properties such as the specific heat and enthalpy in the temperature range of 100-10,000 K and the results are compared with those available in the JANAF Thermochemical Tables.

    Item Type: Proj.Doc/Technical Report (Technical Report)
    Uncontrolled Keywords: Quantum mechanics;Diatomic molecules;Rotational-vibrational13; energies;Finite elements;Thermodynamic properties
    Subjects: ENGINEERING > Fluid Mechanics and Thermodynamics
    Division/Department: Computational and Theoretical Fluid Dynamics Division
    Depositing User: Mr. Ravikumar R
    Date Deposited: 09 Oct 2006
    Last Modified: 24 May 2010 09:51

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