Comparison of the multi-configuration, time-dependent Hartree (MCTDH) method with the Arthurs and Dalgarno coupled-channel method for rotationally inelastic scattering

[Display omitted] •Comparison of two different methods to treat rotationally inelastic scattering.•Excellent agreement obtained.•MCTDH and coupled channel calculations have complementary advantages and drawbacks.•MCTDH scales better as number of degrees of freedom increases. Calculations of rotation...

Full description

Saved in:
Bibliographic Details
Published in:Chemical physics letters 2013-10, Vol.585, p.184-188
Main Authors: Malenda, R.F., Gatti, F., Meyer, H.-D., Talbi, D., Hickman, A.P.
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:[Display omitted] •Comparison of two different methods to treat rotationally inelastic scattering.•Excellent agreement obtained.•MCTDH and coupled channel calculations have complementary advantages and drawbacks.•MCTDH scales better as number of degrees of freedom increases. Calculations of rotationally inelastic scattering at thermal energies for a model atom–diatom system have been performed using two completely different methodologies. The first method is the multi-configuration time-dependent Hartree (MCTDH) wave packet method, and the second is the well known, time-independent, Arthurs and Dalgarno coupled channel formalism. Excellent agreement is obtained between the two calculations. The advantages and drawbacks of these two methods are somewhat complementary, so that the decision to use one or the other approach will depend on what type of computational results are desired.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2013.08.083