Protonic Structure of Molecules. I. Ammonia Molecules

1969/09/05 by I. L. Thomas, Isabell Thomas · 3 citations
Physics and Astronomy · Chemistry · Engineering · #Advanced Chemical Physics Studies #Molecular Spectroscopy and Structure #Molecular Junctions and Nanostructures

paper · doi:10.1103/physrev.185.90

Abstract

The ammonia molecule is treated in this calculation with the nitrogen fixed and with the electrons and protons described by Slater orbitals. The Hamiltonian includes the kinetic-energy operators of the protons. One minimal basis configuration was used for the electrons, and twenty configurations involving six orthogonal spin orbitals constructed from the s, p_x, p_y, and p_z basis orbitals were used for the protons. Proton delocalization was found to be significant, and the kinetic energies of the protons were found to be about 3 kcal/mole. The calculation yielded a protonic spectrum similar to the electronic spectrum. A ground-state energy of -55.44 hartrees was obtained.

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