Benchmark potential energy curve for collinear H${}_3$

Abstract

A benchmark-quality potential energy curve is reported for the H${}_3$ system in collinear nuclear configurations. The electronic Schrödinger equation is solved using explicitly correlated Gaussian (ECG) basis functions using an optimized fragment initialization technique that significantly reduces the computational cost. As a result, the computed energies improve upon recent orbital-based and ECG computations. Starting from a well-converged basis set, a potential energy curve with an estimated sub-parts-per-billion precision is generated for a series of nuclear configurations using an efficient ECG rescaling approach.

References in corpus (11)

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• Nonadiabatic corrections to the wave function and energy
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Cited by in corpus (2)

• Evaluation of the Bethe logarithm: from atom to chemical reaction
• Pre-Born-Oppenheimer Dirac-Coulomb-Breit computations for two-body systems