Structure and thermochemistry of KRb, KRb and KRb
arXiv:1003.4514 · doi:10.1103/PhysRevA.82.010502
Abstract
The formation and interaction of ultracold polar molecules is a topic of active research. Understanding possible reaction paths and molecular combinations requires accurate studies of the fragment and product energetics. We have calculated accurate gradient optimized ground state structures and zero point corrected atomization energies for the trimers and tetramers formed by the reaction of KRb with KRb and corresponding isolated atoms. The KRb andKRb trimers are found to have global minima at the configurationwith atomization energies of 6065 and 5931 cm while the tetramer is found to have two stable planar structures, of and symmetry, which have atomization energies of 11131 cm an 11133 cm, respectively. We have calculated the minimum energy reaction path for the reaction KRb+KRb to KRb and found it to be barrierless.
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Cited by in corpus (27)
- Controlling the quantum stereodynamics of ultracold bimolecular reactions
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- Collisions of ultracold ^{23}Na^{87}Rb molecules with controlled chemical reactivities
- Precision test of statistical dynamics with state-to-state ultracold chemistry
- State-to-state control of ultracold molecular reactions
- Dynamics of ultracold molecules in confined geometry and electric field
- Long-Lived Complexes, Ergodicity and Chaos in Ultracold Molecular Collisions
- Universalities in ultracold reactions of alkali polar molecules
- Tuning ultracold collisions of excited rotational dipolar molecules
- Unified model of ultracold molecular collisions
- Diatomic molecules of alkali-metal and alkaline-earth-metal atoms: interaction potentials, dipole moments, and polarizabilities
- Statistical product distributions for ultracold reactions in external fields
- Product state control of bi-alkali chemical reactions
- Steering ultracold reactions through long-lived transient intermediates
- Chemical pathways in ultracold reactions of SrF molecules
- Long range interactions between like homonuclear alkali metal diatoms
- Probing ultracold chemistry using ion spectrometry
- Long range forces between polar alkali diatoms aligned by external electric fields
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- Rubidium Rydberg linear macrotrimers
- Photoassociation of ultracold long-range polyatomic molecules
- Classical approach to collision complexes in ultracold chemical reactions
- Electric field dependence of complex-dominated ultracold molecular collisions
- Solid phases and pairing in a mixture of polar molecules and atoms
- Chemical reactions of ultracold alkaline-earth-metal diatomic molecules
- Associative detachment of rubidium hydroxide
- Phase-amplitude formalism for ultra-narrow shape resonances