Publication Abstracts

Green et al. 1986

Green, S., D.L. Cochrane, and D.G. Truhlar, 1986: Accuracy of the energy-conrrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar. J. Chem. Phys., 84, 3865-3869, doi:10.1063/1.450097.

We examine the question, given a set of state-to-state rate constants k(j=0→j'|T) for collision-induced rotational transitions in a diatomic molecule, where j and j' are initial and final rotational quantum numbers and T is the tranlational temperature, can one use scaling analyses to predict a full set of j→j' rate constants? To answer this we consider a rigid rotator model of CO in a bath of Ar at 500 K, and we calculate accurate quasiclassical k(j=0→j'|T) for j=0, 10, and 20 and j'=0-29. These are used to test the energy sudden (ES) and energy-corrected sudden (ECS) scaling procedures. Both procedures are used to predict the j=10 and j=20 rate constants from the j=0 values. The ES procedure, which has no adjustable parameters, overestimates the rates out of excited states by a factor of about 1.5 with a rms error of about 60%. The ECS procedure, in contrast, when the one parameter bc (a critical impact parameter) is about 1.75-2.0 Å, yields excellent excited-state rates on the average and has a rms error of less than 20%. The value of bc can be estimated by a weighted average impact parameter leading to inelastic collisions from a j=0 inital state.

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BibTeX Citation

@article{gr09100s,
  author={Green, S. and Cochrane, D. L. and Truhlar, D. G.},
  title={Accuracy of the energy-conrrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar},
  year={1986},
  journal={J. Chem. Phys.},
  volume={84},
  pages={3865--3869},
  doi={10.1063/1.450097},
}

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RIS Citation

TY  - JOUR
ID  - gr09100s
AU  - Green, S.
AU  - Cochrane, D. L.
AU  - Truhlar, D. G.
PY  - 1986
TI  - Accuracy of the energy-conrrected sudden (ECS) scaling procedure for rotational excitation of CO by collisions with Ar
JA  - J. Chem. Phys.
VL  - 84
SP  - 3865
EP  - 3869
DO  - 10.1063/1.450097
ER  -

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