Generalized elimination of the global translation from explicitly correlated Gaussian functions

Abstract

This paper presents the multi-channel generalization of the center-of-mass kinetic energy elimination approach [Mol. Phys., 111 2086 (2013)] when the Schrödinger equation is solved variationally with explicitly correlated Gaussian functions. The approach has immediate relevance in many-particle systems which are handled without the Born--Oppenheimer approximation and can be employed also for Dirac-type Hamiltonians. The practical realization and numerical properties of solving the Schrödinger equation in laboratory-frame Cartesian coordinates are demonstrated for the ground rovibronic state of the H${}_2^{+}=\{{\text{p}}^{+},{\text{p}}^{+},{\text{e}}^{+}\}$ ion and the H${}_2=\{{\text{p}}^{+},{\text{p}}^{+},{\text{e}}^{+},{\text{e}}^{+}\}$ molecule.

24 pages, 1 figure, 2 tables

References in corpus (1)

• On the Calculation of Resonances in Pre-Born-Oppenheimer Molecular Structure Theory

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• Gaussians for Electronic and Rovibrational Quantum Dynamics
• Analytically projected rotationally symmetric explicitly correlated Gaussian Functions with one-axis-shifted centers
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