Exchange splitting of the interaction energy and the multipole expansion of the wave function

The exchange splitting J of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula Jsurf[Φ], the volume-integral formula of the symmetry-adapted perturbation theory JSAPT[Φ], and a variational volume-integral formula Jvar[Φ]. The calcu...

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Veröffentlicht in:	The Journal of chemical physics 2015-10, Vol.143 (15), p.154106-154106
Hauptverfasser:	Gniewek, Piotr, Jeziorski, Bogumił
Format:	Artikel
Sprache:	eng
Schlagworte:	APPROXIMATIONS Asymptotic series ATOMS CONVERGENCE ELECTRONS Exchanging HYDROGEN Hydrogen-based energy INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY INTEGRALS INTERACTIONS Mathematical analysis Organic chemistry Perturbation methods PERTURBATION THEORY Quantum chemistry Splitting SYMMETRY Systems analysis WAVE FUNCTIONS
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