Biomedical subjects

Sheng Der Chao

Publications and source records attributed to Sheng Der Chao.

4 recordsLinked to original sources

PubMed2005

Quantum state-to-state rate constants for the rotationally inelastic collision of CH(B2Sigma(-), nu=0, N-->N') with Ar.

We have calculated the state-to-state integral cross sections and rate constants for the rotationally inelastic collision of CH(B (2)Sigma(-), nu=0, N-->N') with Ar using the quantum coupled-state and close-coupling methods on an ab initio potential-energy surface constructed by Alexander et al. [J. Chem. Phys. 101, 4547 (1994)]. Overall the calculated rate constants are in good agreements with the three available experimental results. The rate constants are comparable to the usual gas kinetic and decrease with increasing N and DeltaN. For the multiquantum transition cases, the theory underestimates the experiment. We discuss some possible causes to the discrepancies among the theory and the experiments.

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PubMed2004

An alternative multipolar expansion for intermolecular potential functions.

We have derived a new multipolar expansion for intermolecular potential-energy functions with applications in molecular physics, theoretical chemistry, and mathematical physics. The new formulation employs a separation of radial and angular terms with a simple index structure that leads to computational efficiency and ease of physical interpretation. For the case of the Coulomb interaction, we compare the present formulation with two conventional multipole expansions: the Cartesian tensor and the irreducible spherical tensor expansions. The new formalism leads to efficient numerical algorithms that are useful for general applications beyond intermolecular potentials. In addition to the electrostatic Coulomb interaction, we illustrate the formalism with applications to special function theory and a bipolar expansion involved in potential theory.

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PubMed2003

Interference of quantized transition-state pathways in the H + D2 -> D + HD chemical reaction.

The collision-energy dependence of the state-resolved differential cross section at a specific backward-scattering angle for the reaction H + D2 --> D + HD is measured with the D-atom Rydberg "tagging" time-of-flight technique. The reaction was modeled theoretically with converged quantum scattering calculations that provided physical interpretation of the observations. Oscillations in the differential cross sections in the backward-scattering direction are clearly observed and are attributed to the transition-state structures that originate from the interferences of different quantized transition-state pathways.

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PubMed2002

Forward scattering due to slow-down of the intermediate in the H + HD --> D + H(2) reaction.

Quantum dynamical processes near the energy barrier that separates reactants from products influence the detailed mechanism by which elementary chemical reactions occur. In fact, these processes can change the product scattering behaviour from that expected from simple collision considerations, as seen in the two classical reactions F + H(2) --> HF + H and H + H(2) --> H(2) + H and their isotopic variants. In the case of the F + HD reaction, the role of a quantized trapped Feshbach resonance state had been directly determined, confirming previous conclusions that Feshbach resonances cause state-specific forward scattering of product molecules. Forward scattering has also been observed in the H + D(2) --> HD + D reaction and attributed to a time-delayed mechanism. But despite extensive experimental and theoretical investigations, the details of the mechanism remain unclear. Here we present crossed-beam scattering experiments and quantum calculations on the H + HD --> H(2) + D reaction. We find that the motion of the system along the reaction coordinate slows down as it approaches the top of the reaction barrier, thereby allowing vibrations perpendicular to the reaction coordinate and forward scattering. The reaction thus proceeds, as previously suggested, through a well-defined 'quantized bottleneck state' different from the trapped Feshbach resonance states observed before.

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