AI Article Synopsis
- The study revisits the Σ states of the hydrogen molecule, utilizing the free complement (FC) variational method to solve the Schrödinger equation for both ground and excited Π states.
- This method provides highly accurate energy calculations and ensures the potential energy curves depict proper dissociation behavior.
- Additionally, vibrational energy levels for each state were determined by solving the vibrational Schrödinger equation based on the precise potential energy curves obtained.
Article Abstract
Following a previous study of the Σ states (Phys. Chem. Chem. Phys., 2019, 21, 6327), we solved the Schrödinger equation (SE) of the hydrogen molecule in the ground and excited Π states using the free complement (FC) variational method. This method is a general method to solve the SE: the energies obtained are highly accurate and the potential energy curves dissociate correctly. The calculated energies are upper bound to the exact energies, and the wave functions at any distance are always orthogonal and Hamiltonian-orthogonal to those in the different states calculated in this study. Using the essentially exact potential energy curves, the vibrational energy levels of each state were calculated by solving the vibrational Schrödinger equation.
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| http://dx.doi.org/10.1039/d0cp01492c | DOI Listing |
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