A simple approximate solution for the H3+ ion

Here I derive analytical expressions for the total energy of the H3+ cation in its equilateral and linear geometries. The theoretical model consists of a simple variational trial wavefunction made of the sum of three 1S Gaussian functions, each centered on each nucleus. Detailed derivations are pres...

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Veröffentlicht in:	International journal of quantum chemistry 2023-01, Vol.123 (2), p.n/a
1. Verfasser:	Pérez Paz, Alejandro
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry electronic structure Hydrogen bonds Mathematical analysis Physical chemistry quantum Monte Carlo Quantum physics trihydrogen cation variational method Wave functions
Online-Zugang:	Volltext
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