Some Aspects of the Coulomb Hole of the Ground State of H3+
- 1 January 1966
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 44 (1) , 207-212
- https://doi.org/10.1063/1.1726448
Abstract
The Coulomb hole for the linear and equilateral configurations of the ground state of H3+ is calculated using a Gaussian basis set. A modification of the method of Coulson and Neilson is used. The distribution function f(r12) of the vector r12 is determined instead of the distribution function of the scalar interelectronic distance f(r12). Curves of f(r12) and the Coulomb hole function are plotted for selected orientations of the electron pair to the nuclear arrangements. The method allows a graphic presentation of the dependence of the size of the Coulomb hole on the nuclear geometry of the polyatomic system.Keywords
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