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Towards an exact factorization of the molecular wave function

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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Official URL: http://dx.doi.org/10.1080/00268976.2015.1074745 ...


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
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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