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Steven A. Alexander and Robert L. Coldwell Vibrational energies of H2+ using fully nonadiabatic wavefunctions International Journal of Quantum Chemistry 112

Version of Record online: 16 MAR 2012 | DOI: 10.1002/qua.24039

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The lowest vibrational states of the H2+ molecule are calculated without assuming the Born Oppenheimer approximation. Simple explicitly correlated wavefunctions are shown to accurately describe the nodes of these states and thus can be used to obtain accurate energies using a small number of adjustable parameters. This approach can be extended to the calculation of vibrational wavefunctions for more complex molecules.

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