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Durham e-Theses
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Cold molecular collisions: efficient methods for quantum calculations

CROFT, JAMES,FRANCIS,EDWARD (2012) Cold molecular collisions: efficient methods for quantum calculations. Doctoral thesis, Durham University.

PDF (Phd Thesis) - Accepted Version


Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching distance, it is possible to define a matrix that encapsulates the short-range collision dynamics. Multichannel quantum defect theory can provide an efficient alternative to full coupled-channel calculations for low-energy molecular collisions. However, the efficiency relies on interpolation of the Y matrix that encapsulates the short-range dynamics. It is shown how the phases of the MQDT reference functions may be chosen so as to remove such poles from the vicinity of a reference energy and dramatically increase the range of interpolation. For the test cases of Mg+NH and Li+NH, the resulting optimized Y matrix may be interpolated smoothly over an energy range of several Kelvin and a magnetic field range of over 1000G. Calculations at additional energies and fields can then be performed at a computational cost that is proportional to the number of channels N and not to N cubed. MQDT thus provides a promising method for carrying out low-energy molecular scattering calculations on systems where full exploration of the energy and the field dependence is currently impractical.

Item Type:Thesis (Doctoral)
Award:Doctor of Philosophy
Keywords:Phd Thesis; Cold molecular collisions; quantum calculations; MQDT
Faculty and Department:Faculty of Science > Chemistry, Department of
Thesis Date:2012
Copyright:Copyright of this thesis is held by the author
Deposited On:30 Nov 2012 10:58

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