Single-Center Calculation of NH3
- 1 September 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (5), 1787-1789
- https://doi.org/10.1063/1.1727830
Abstract
A single‐center molecular wavefunction for NH3 consisting of nine terms is obtained. Each term is a symmetry‐adapted combination of Slater determinants which are composed of Slater‐type orbitals of noninteger principal quantum number. Up to and including f orbitals are considered. The H–N–H angle is found to be 104°10′ (experimental: 106°46′) and the bond distance to be 1.86 a.u. (experimental: 1.916 a.u.).Keywords
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