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and is used to obtarn an effective force for the calculation of intermolecular proton relaxation rates in liquid benzene, 1,3,5‐trideuterobenzene and ethane . For liquid ethane , better agreement with experiment ...
We present the Raman spectra of liquid and solid PBr3, AsCl3, AsBr3, and BiCl3 between 77 and 500°K. We conjecture that ethane -like dimers of these phosphorus and arsenic trihalides exist between ...
An intermolecular perturbation theory, originally presented by Murrell and developed by use of the LCAO approximation, was applied to a theoretical study on the interaction of a hydrogen-bonded dimer ...
polarizability in empirical force fields is demonstrated in the cases of this series of molecules with vicinal hydroxyl groups that can form cooperative intra‐ and intermolecular hydrogen bonds. Compared ...
The intermolecular potential energy surface (PES) of argon with ethane has been studied by ab initio calculations at the levels of second‐order Møller–Plesset perturbation (MP2) theory and coupled ...
compound where reactive force field (ReaxFF) simulation is adopted to study its degradation and pyrolytic behavior. To confirm the intermediate and final products, ReaxFF molecular dynamics (MD) simulations ...
Endohedral adsorption properties of ethylene and ethane onto single-walled carbon nanotubes were investigated using a united atom (2CLJQ) and a fully atomistic (AA-OPLS) force fields, by Grand ...
are extracted from the measurements. Intermolecular force constants for the Lennard‐Jones and Stockmayer models are determined optimally for like and unlike pair interactions. Recent methods of prediction ...
minimum of potential function Joule-Thomson coefficient density defined by Equation ( 1 1 ) = intermolecular distance at minimum potential Greek Letters = = = = LITERATURE CITED Ahlert, R. C ...
minimum of potential function Joule-Thomson coefficient density defined by Equation ( 1 1 ) = intermolecular distance at minimum potential Greek Letters = = = = LITERATURE CITED Ahlert, R. C ...
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