Towards an exact factorization of the molecular wave function |
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Authors: | Shubham Parashar Y Sajeev |
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Institution: | 1. Department of Undergraduate Studies, Indian Institute of Science, Bangalore, India;2. Theoretical Chemistry Section, Bhabha Atomic Research Centre, Mumbai, India |
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Abstract: | An exact single-product factorisation of the molecular wave function for the timedependent Schrödinger equation is investigated by using an ansatz involving a phase factor. By using the Frenkel variational method, we obtain the Schrödinger equations for the electronic and nuclear wave functions. The concept of a potential energy surface (PES) is retained by introducing a modified Hamiltonian as suggested earlier by Cederbaum. The parameter ω in the phase factor is chosen such that the equations of motion retain the physically appealing Born– Oppenheimer-like form, and is therefore unique. |
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Keywords: | molecular wave function exact factorisation Born–Oppenheimer approximation |
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