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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Abstract
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 |
| URI: | http://nal-ir.nal.res.in/id/eprint/2917 |
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