A general and rigorous quantum method is proposed for studying capture dynamics between two diatomic molecules in full dimensionality. By solving the time-independent Schrödinger equation with proper boundary conditions, this method is ideally suited for studying quantum dynamics of cold and ultracold reactions. To illustrate its applicability, the capture dynamics between ultracold KRb molecules is characterized in full six dimensions for the first time using a first-principles based long-range interaction potential. The calculated capture rates for collisions involving distinguishable and indistinguishable 40K87Rb molecules are in good agreement with the experiment and exhibit clear Wigner threshold behaviors. Predictions for ultracold collisions between internally excited 40K87Rb suggest minor changes in the loss rate, consistent with experimental observations in similar systems.
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28 June 2020
Rapid Communication|
June 26 2020
Statistical quantum mechanical approach to diatom–diatom capture dynamics and application to ultracold KRb + KRb reaction
Dongzheng Yang
;
Dongzheng Yang
1
Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
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Jing Huang
;
Jing Huang
1
Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
2
Department of Chemistry and Chemical Biology, University of New Mexico
, Albuquerque, New Mexico 87131, USA
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Xixi Hu
;
Xixi Hu
3
Kuang Yaming Honors School, Nanjing University
, Nanjing 210023, China
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Daiqian Xie
;
Daiqian Xie
a)
1
Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University
, Nanjing 210023, China
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J. Chem. Phys. 152, 241103 (2020)
Article history
Received:
May 22 2020
Accepted:
June 10 2020
Citation
Dongzheng Yang, Jing Huang, Xixi Hu, Daiqian Xie, Hua Guo; Statistical quantum mechanical approach to diatom–diatom capture dynamics and application to ultracold KRb + KRb reaction. J. Chem. Phys. 28 June 2020; 152 (24): 241103. https://doi.org/10.1063/5.0014805
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