Physics & Astronomy ETDs

Publication Date

11-1-1968

Abstract

Theoretical calculations of the rotational-vibrational constants of the B1Σ+u state of H2 were made using the Dunham analysis and by fitting equations to energy eigenvalues. The potential energy function for the nuclei used in the calculations was computed by W. Kolos and L. Wolniewicz using the variational technique. The power series used in the Dunham analysis made use of Stirling's central difference interpolation polynomial. The equilibrium separation Re found from the Born-Oppenheimer potential is 2. 429165 atomic units, differing from the Kolos-Wolniewicz value of 2.4288. Adiabatic corrections were taken into account through a perturbation series. This yielded Re = 2.43411.4 a.u. or 1.288057 Ȧ. The Dunham analysis yielded adiabatically corrected constants as follows:

The constants obtained from the energy levels are:

BV, DV, and HV were calculated from v=0 to v=25 using the energy levels and a cubic-order in J(J+1) leastsquares procedure. Graphs of these quantities, as well as ΔGV+1/2 are included. The reason for the discrepancy in the values for ωe from the two methods is not understood. The D values from the two methods is not understood. The DV values that were found are believed to be more reliable than experimental values since the effect of HV was taken into account when the DV values were calculated. Both DV and HV values show a continuous decrease up to v= 25. The theoretical constants are compared with the experimental values of G. Herzberg and L. L. Howe, T. Namioka, G. H. Dieke, and P. G. Wilkinson.

Degree Name

Physics

Level of Degree

Masters

Department Name

Physics & Astronomy

First Committee Member (Chair)

Charles Leroy Beckel

Second Committee Member

Mohammed Shafi

Third Committee Member

John Root Green

Fourth Committee Member

Lawrence Fred Shampine

Language

English

Document Type

Thesis

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