Parashar, Shubham and Sajeev, Y and Ghosh, Swapan K (2015) Towards an exact factorization of the molecular wave function. In: MOLECULAR PHYSICS, 113 (19-20,). pp. 3067-3072.
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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.
| Item Type: | Journal Article |
|---|---|
| Publication: | MOLECULAR PHYSICS |
| Publisher: | TAYLOR & FRANCIS LTD |
| Additional Information: | Copy right for this article belongs to the TAYLOR & FRANCIS LTD, 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND |
| Keywords: | molecular wave function; exact factorisation; Born-Oppenheimer approximation |
| Department/Centre: | UG Programme |
| Date Deposited: | 19 Nov 2015 04:48 |
| Last Modified: | 19 Nov 2015 04:48 |
| URI: | http://eprints.iisc.ac.in/id/eprint/52764 |
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