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
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