Towards an exact factorization of the molecular wave function
| Autor: | Y. Sajeev, Shubham Parashar, Swapan K. Ghosh |
|---|---|
| Rok vydání: | 2015 |
| Předmět: |
Physics
Biophysics Born–Oppenheimer approximation Equations of motion Condensed Matter Physics Schrödinger equation Phase factor symbols.namesake Variational method Quantum mechanics symbols Physical and Theoretical Chemistry Wave function Hamiltonian (quantum mechanics) Molecular Biology Ansatz Mathematical physics |
| Zdroj: | Molecular Physics. 113:3067-3072 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2015.1074745 |
| Popis: | An exact single-product factorisation of the molecular wave function for the timedependent Schrodinger equation is investigated by using an ansatz involving a phasefactor. By using the Frenkel variational method, we obtain the Schrodinger 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 in the phase factor is chosen such that the equations of motion retain the physically appealing Born- Oppenheimer-like form, and is therefore unique. |
| Databáze: | OpenAIRE |
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