Calculation of cross second virial coefficients using ab initio intermolecular potential energy surfaces for dimer H2-N2
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DOI: 10.1016/j.chemphys.2018.10.016
Abstract: Abstract The ab initio intermolecular pair potentials of dimer H2-N2 were calculated from all constructed orientations, using the level of the theory CCSD(T) and basis sets aug-cc-pVmZ (m = 2, 3, 4, 23, 24, 34). The complete… read more here.
Keywords: basis sets; intermolecular potential; second virial; cross second ... See more keywords
Cross second virial coefficient and dilute gas transport properties of the (H2O + CO2) system from first-principles calculations
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DOI: 10.1016/j.fluid.2018.11.033
Abstract: Abstract The cross second virial coefficient and three dilute gas transport properties (shear viscosity, thermal conductivity, and binary diffusion coefficient) of mixtures of water (H2O) and carbon dioxide (CO2) were calculated with high accuracy for… read more here.
Keywords: transport properties; coefficient; virial coefficient; second virial ... See more keywords
Reference Values for the Cross Second Virial Coefficients and Dilute Gas Binary Diffusion Coefficients of the Systems (H2O + O2) and (H2O + Air) from First Principles
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DOI: 10.1021/acs.jced.0c00465
Abstract: The cross second virial coefficients and dilute gas binary diffusion coefficients of water (H2O) in oxygen (O2) and air were predicted with high accuracy for temperatures up to 2000 K using statist... read more here.
Keywords: dilute gas; second virial; virial coefficients; gas binary ... See more keywords
Ab Initio Intermolecular Potential Energy Surfaces and Cross Second Virial Coefficients for the Dimer N2-NO
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DOI: 10.1021/acsomega.0c01540
Abstract: Ab initio intermolecular potential energy surfaces (PES) of N2-NO have been constructed at the level of theory CCSD(T) with the augmented correlation-consistent basis sets aug-cc-pVmZ (with m = 2, 3, 4). The nitrogen in the… read more here.
Keywords: potential energy; initio; initio intermolecular; energy surfaces ... See more keywords