Quantum mechanical wave packet calculations are carried out for the H((2)S) + FO((2)II) --> OH((2)II) + F((2)P) reaction on the adiabatic potential energy surface of the ground (3)A'' triplet state. The state-to-state and state-to-all reaction probabilities for total angular momentum J = 0 have been calculated. The probabilities for J > 0 have been estimated from the J = 0 results by using J-shifting approximation based on a capture model. Then, the integral cross sections and initial state-selected rate constants have been calculated. The calculations show that the initial state-selected reaction probabilities are dominated by many sharp peaks. The reaction cross section does not manifest any sharp oscillations and the initial state-selected rate constants are sensitive to the temperature.
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http://dx.doi.org/10.1002/jcc.20948 | DOI Listing |
Phys Chem Chem Phys
December 2024
School of Chemistry, University of Hyderabad, Hyderabad 500 046, India.
The hydrogen exchange reaction, H + H → H + H, along with its isotopic variants, has been the cornerstone for the development of new and novel dynamical mechanisms of gas-phase bimolecular reactions since the 1930s. The dynamics of this reaction are theoretically investigated in this work to elucidate the effect of reagent vibrational excitation on differential cross sections (DCSs) in a nonadiabatic situation. The dynamical calculations are carried out using a time-dependent quantum mechanical method, both on the lower adiabatic potential energy surface and employing a two-state coupled diabatic theoretical model to explicitly include all the nonadiabatic couplings present in the 1E' ground electronic manifold of the H system.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2024
KU Leuven, Department of Chemistry, Celestijnenlaan 200F, B-3001 Leuven, Belgium.
In this work we present new state-to-state integral scattering cross sections and initial-state selected rate coefficients for the Ar (S) + H (XΣ, = 0,) reactive system for collision energies up to 0.1 eV (with respect to the Ar (S) + H (XΣ, = 0, = 0) channel). To the best of our knowledge, these cross sections are the first fully state resolved ones that were obtained by performing time-independent quantum mechanical and quantum statistical calculations.
View Article and Find Full Text PDFRev Sci Instrum
May 2024
Department of Chemistry, Faculty of Science and Engineering, Swansea University, Swansea SA2 8PP, United Kingdom.
State-resolved experiments can provide fundamental insight into the mechanisms behind chemical reactions. Here, we describe our methods for characterizing state-resolved experiments probing the outcome of the collision between CO2 molecules and surfaces. We create a molecular beam from a supersonic expansion that passes through an ultra-high vacuum system.
View Article and Find Full Text PDFMatern Child Health J
May 2024
Philip R. Lee Institute for Health Policy Studies, University of California San Francisco, San Francisco, CA, USA.
Objective: There has been little evidence of the impact of preventive services during pregnancy covered under the Affordable Care Act (ACA) on birthing parent and infant outcomes. To address this gap, this study examines the association between Medicaid expansion under the ACA and birthing parent and infant outcomes of low-income pregnant people.
Methods: This study used individual-level data from the 2004-2017 annual waves of the Pregnancy Risk Assessment Monitoring System (PRAMS).
J Phys Chem A
December 2023
School of Chemistry, University of Hyderabad, Hyderabad 500046, India.
Coriolis-coupled quantum mechanical (QM-CC) and quasi-classical trajectory (QCT) calculations are carried out to investigate the dynamics of the H(D) + LiH( = 0, = 0) → H(HD) (', ') + Li reactions on the ground electronic state potential energy surface reported by Martinazzo et al. (Martinazzo et al., , , 11241).
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