The convergent close-coupling method has been used to solve the electron-hydrogen molecule scattering problem in the fixed-nuclei approximation. Excellent agreement with experiment is found for the grand total, elastic, electronic-excitation, and total ionization cross sections from the very low to the very high energies. This shows that for the electronic degrees of freedom the method provides a complete treatment of electron scattering on molecules as it does for atoms.
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http://dx.doi.org/10.1103/PhysRevLett.116.233201 | DOI Listing |
J Org Chem
July 2022
The State Key Laboratory of Elemento-Organic Chemistry, Department of Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), Nankai University, Tianjin 300071, China.
In this work, the p values of 69 polar alkanes (YH) in acetonitrile were computed using the method developed by Luo and Zhang in 2020, and representative 69 thermodynamic network cards on 22 elementary steps of YH and related polar alkenes (Y) releasing or accepting H were naturally established. Potential electron reductants (YH), hydride reductants (YH), antioxidants (YH and YH), and hydrogen molecule reductants (YH) are unexpectedly discovered according to thermodynamic network cards. It is also found that there are great differences between YH and common hydrogen molecule reductants (XH), such as Hantzsch ester (HEH), benzothiazoline (BTH), and dihydro-phenanthridine (PH), releasing two hydrogen ions to unsaturated compounds.
View Article and Find Full Text PDFJ Chem Phys
June 2017
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel.
J Chem Phys
May 2017
Schulich Faculty of Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel.
The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν=0→ν≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J.
View Article and Find Full Text PDFPhys Rev Lett
June 2016
Curtin Institute for Computation and Department of Physics, Astronomy and Medical Radiation Sciences, Curtin University, Perth, Western Australia 6102, Australia.
The convergent close-coupling method has been used to solve the electron-hydrogen molecule scattering problem in the fixed-nuclei approximation. Excellent agreement with experiment is found for the grand total, elastic, electronic-excitation, and total ionization cross sections from the very low to the very high energies. This shows that for the electronic degrees of freedom the method provides a complete treatment of electron scattering on molecules as it does for atoms.
View Article and Find Full Text PDFCurr Pharm Des
August 2013
Radiation & Photochemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai-400085, India.
Curcumin, a polyphenolic natural product, exhibits therapeutic activity against a number of diseases, attributed mainly to its chemical structure and unique physical, chemical, and biological properties. It is a diferuloyl methane molecule [1,7-bis (4-hydroxy-3- methoxyphenyl)-1,6-heptadiene-3,5-dione)] containing two ferulic acid residues joined by a methylene bridge. It has three important functionalities: an aromatic o-methoxy phenolic group, α, β-unsaturated β-diketo moiety and a seven carbon linker.
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