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Full-Text Articles in Physical Sciences and Mathematics
From The Big Bang To The Swaner Ecocenter: The Cosmic Biography Of Atoms, Shane L. Larson
From The Big Bang To The Swaner Ecocenter: The Cosmic Biography Of Atoms, Shane L. Larson
Public Talks
No abstract provided.
From The Big Bang To Table Mountain: The Cosmic Biography Of Atoms, Shane L. Larson
From The Big Bang To Table Mountain: The Cosmic Biography Of Atoms, Shane L. Larson
Public Talks
No abstract provided.
Structure And Interaction Energies Of Kr Atoms Adsorbed On Graphitic Amorphous Carbon, Sang -Joon Lee
Structure And Interaction Energies Of Kr Atoms Adsorbed On Graphitic Amorphous Carbon, Sang -Joon Lee
All Graduate Theses and Dissertations, Spring 1920 to Summer 2023
The physisorption of Kr on graphitic amorphous carbon (g-C) has been investigated using a statistical approach. The interaction energy calculation process (i) established a structural model of g-C and (ii) determined the adsorbate-adsorbate and the adsorbate-substrate interaction potentials on g-C.
The structural model of g-C was divided into three regions. For the interaction potential between a Kr atom and a carbon atom the short and medium range order of g-C was described with a discrete medium model based on three ring clusters using ring statistics from Beeman's continuous random network C1120 model of g-C. For the intermediate distance region, Beeman's …
Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Steve Scheiner
The perturbation theory of intermolecular forces in conjunction with the supermolecular Møller–Plesset perturbation theory is applied to the analysis of the potential‐energy surfaces of Kr–H2O and Kr–NH3 complexes. The valleylike minimum region on the potential‐energy surface of Kr–H2O ranges from the coplanar geometry with the C2 axis of H2O nearly perpendicular to the O–Kr axis (T structure) to the H‐bond structure in which Kr faces the H atom of H2O. Compared to the previously studied Ar–H2O [J. Chem. Phys. 94, 2807 (1991)] the minimum has more …
Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Proton–Donor Properties Of Water And Ammonia In Van Der Waals Complexes With Rare‐Gas Atoms. Kr–H2o And Kr–Nh3, G. Chalasinski, M. M. Szczesniak, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The perturbation theory of intermolecular forces in conjunction with the supermolecular Møller–Plesset perturbation theory is applied to the analysis of the potential‐energy surfaces of Kr–H2O and Kr–NH3 complexes. The valleylike minimum region on the potential‐energy surface of Kr–H2O ranges from the coplanar geometry with the C2 axis of H2O nearly perpendicular to the O–Kr axis (T structure) to the H‐bond structure in which Kr faces the H atom of H2O. Compared to the previously studied Ar–H2O [J. Chem. Phys. 94, 2807 (1991)] the minimum has more …
Comparison Of Proton Transfers In (S2h5)+ And (O2h5)+, L. Bigham, Steve Scheiner
Comparison Of Proton Transfers In (S2h5)+ And (O2h5)+, L. Bigham, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The energetics and electronic rearrangements associated with proton transfer between S atoms in (H2S–H–SH2)+ are calculated using ab initio molecular orbital methods and compared with similar data in the first‐row analog (H2O–H–OH2)+. The full potential energy surface of (S2H5)+, calculated as a function of the H‐bond length as well as the position of the proton, contains two equivalent minima separated by a small energy barrier, whereas the surface of (O2H5)+ contains a single minimum corresponding to a symmetric …
Proton Transfers Between First‐ And Second‐Row Atoms: (H2ohsh2)+ And (H3nhsh2)+, Steve Scheiner
Proton Transfers Between First‐ And Second‐Row Atoms: (H2ohsh2)+ And (H3nhsh2)+, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
Ab initio molecular orbital methods are used to study the transfer of the central proton along the hydrogen bonds in (H2OHSH2)+ and (H3NHSH2)+. Proton transfer potentials are generated using the 4‐31G∗ basis set at the Hartree–Fock level for various values for the hydrogen bond length R(XS). Full geometry optimizations are carried out at each stage of proton transfer. The barrier to proton transfer increases as the hydrogen bond is lengthened. For a given bond length, the highest barriers are observed for transfer from …