期刊
PHYSICAL REVIEW A
卷 90, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.90.032711
关键词
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资金
- NSF [PHY-1205838]
- ARO MURI [W911NF-12-1-0476]
- Division Of Physics
- Direct For Mathematical & Physical Scien [1205838] Funding Source: National Science Foundation
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and nonresonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success, and it has proven to be a computationally viable alternative to full close-coupling (CC) calculations when spin, hyperfine, and external field effects are included. In this paper, we describe a hybrid approach for molecule-molecule scattering that includes the simplicity of MQDT while treating the short-range interaction explicitly using CC calculations. This hybrid approach, demonstrated for H-2-H-2 collisions in full dimensionality, is shown to adequately reproduce cross sections for quasiresonant rotational and vibrational transitions in the ultracold (1 mu K) and similar to 1-10K regime spanning seven orders of magnitude. It is further shown that an energy-independent short-range K matrix evaluated in the ultracold regime (1 mu K) can adequately characterize cross sections in the mK-K regime when no shape resonances are present. The hybrid CC-MQDT formalism provides an alternative approach to full CC calculations at considerably less computational expense for cold and ultracold molecular scattering.
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