期刊
PHYSICAL REVIEW A
卷 90, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.90.062703
关键词
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资金
- NSF [PHY-1205838]
- ARO MURI Grant [W911NF-12-1-0476]
- Direct For Mathematical & Physical Scien
- Division Of Physics [1205838] Funding Source: National Science Foundation
- Division Of Physics
- Direct For Mathematical & Physical Scien [1125844] Funding Source: National Science Foundation
We present a formalism for cold and ultracold atom-diatom chemical reactions that combines a quantum close-coupling method at short range with quantum defect theory at long range. The method yields full state-to-state rovibrationally resolved cross sections as in standard close-coupling (CC) calculations but at a considerably less computational expense. This hybrid approach exploits the simplicity of MQDT while treating the short-range interaction explicitly using quantum CC calculations. The method, demonstrated for D + H-2 -> HD + H collisions with rovibrational quantum state resolution of the HD product, is shown to be accurate for a wide range of collision energies and initial conditions. The hybrid CC-MQDT formalism may provide an alternative approach to full CC calculations for cold and ultracold reactions.
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