Physics & Astronomy ETDs

Fun-Min Wu

Publication Date

5-16-1969

Abstract

Recently the h2 ground state potential E was calculated in double precision by Kolos and Wolniewicz using a 1oo-term wave function. For this kw potential the coefficients in a power series expansion about the potential minimum re are here determined by using the pure electronic potential and central differences. Resulting Dunham potential coefficients Ao, A1, A2, A3, A4, A5, and A6 are 79703 cm-1, -1.6031, 1.865, -1.999, 2.048, -2.02 and 2.0, respectively. From these coefficients the spectroscopic constants are found to be yoo = 8.36, y10 = 4406.6, y20 = -122.6, y3o = 1.2, y40 = -0.04, yo1, = 60.838, y11= -3.041, y21= 0.044, y31= -0.003, y02= -0.04653, y12 = 0.001591, y22 = -0.00005, yo3 = 4.96x10-5, y13 = -7.7x10-7 and y04= -6.76x10-8, all in cm-1, for the ground state of h2. A detailed examination of th e kw potential energy I s made. The fluctuation in differences indicates a random computer error ϵ of about 1x10-7 A.U. In the kw 100-term energies (which are listed with one additional digit). Moreover, kw values of dE/dR in the range 1.401075 < r < 1.401060 A.U. Lead to a value of Ao distinct from the value listed above and from a previously determined value. The discrepancy is attributed to inaccuracy in the virial theorem calculation of de/dr. Theoretical rotational constants Bv, dv and Hv are here determined by using rotation-vibration eigenenergies determined by Kolos and Wolniewicz and are compared with the experimental constants. The present computation of Bv, Dv indicates good agreement between theory and experiment. However, it is found that there is a large systematic discrepancy of about 1x10-5 cm-1 between the theoretical and experimental Hv's. This discrepancy is believed to be due to the experimental analysis in which the iv values are ignored.

Degree Name

Physics

Level of Degree

Masters

Department Name

Physics & Astronomy

First Committee Member (Chair)

Charles Leroy Beckel

Second Committee Member

Philip Montgomery Campbell

Third Committee Member

Mohammed Shafi

Language

English

Document Type

Thesis

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