Physics & Astronomy ETDs

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An accurate theoretical determination of certain vibration rotation properties of the hydrogen molecular ion is made. Two different methods of analysis are used in the determination of these properties. First, an energy equation for diatomic molecules is

fitted directly to theoretical vibration and rotation eigenenergies of the ground electronic state of H+2 calculated by J.M. Peek. These eigenenergies include adiabatic corrections determined by w.Kolos. Second, a fixed-nucleus potential for the ground electronic state of H+2, calculated by J. M. Peek which did not include adiabatic corrections, is expanded in a power series in the neighborhood of the equilibrium internuclear separation R. The latter is then used to obtain another set of values for the vibration- rotation properties of H+2 that are valid near Re. The adiabatic corrections of Lolos are then applied directly to these values. The potential curve for H+ determined by Peek is the most accurate theoretical results of a fixed-nucleus calculation for the ground electronic state of H+2 known to date. The results from the first method are valid for all v and those from the second are valid only at low v. A favorable comparison is found at low v. Some of the properties determined are R = 1.997193320 a.u., and in units of cm-1, Y10+ 2323.60, y20+-67.249y30+ 1.017, y01+29.952, and y11 + -1.5947.

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Department Name

Physics & Astronomy

First Committee Member (Chair)

Charles Leroy Beckel

Second Committee Member

Mohammad Shafi

Third Committee Member

Christopher Dean

Document Type