tailieunhanh - Ab initio calculation of the intermolecular potential and prediction of second virial coefficients for dimer H2-H2

The intermolecular pair potentials of the dimer H2-H2 were constructed from quantum mechanics using method CCSD(T) with Dunning's correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3, 4); ab initio energies were extrapolated to the complete basis set limit. The interaction energies were corrected for the basis set superposition error (BSSE) with the counterpoise scheme. | Journal of Chemistry, Vol. 45 (5), P. 656 - 660, 2007 Ab initio calculation of the intermolecular potential and prediction of second virial coefficients for dimer H2-H2 Received 20 January 2007 Pham Van Tat1, U. K. Deiters2 1 Department of Chemistry, University of Dalat 2 University of Cologne, Germany summary The intermolecular pair potentials of the dimer H2-H2 were constructed from quantum mechanics using method CCSD(T) with Dunning's correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3, 4); ab initio energies were extrapolated to the complete basis set limit. The interaction energies were corrected for the basis set superposition error (BSSE) with the counterpoise scheme. The second virial coefficients of hydrogen resulting from ab initio potential functions were obtained by integration; corrections for quantum effects were included too. The results agree well with experimental data. Keywords: ab initio potential, dimer H2-H2, second virial coefficients, BSSE. I - Introduction Hydrogen and the mixture hydrogen-oxygen are used in several industrial applications. It could become the most important energy carrier of tomorrow [3]. Liquid hydrogen, oxygen are the usual liquid fuels for rocket engines [2]. The National Aeronautics and Space Administration (NASA) is the largest user of liquid hydrogen in the world [1, 4]. Computer simulations have become indispensable tools for studying fluids and fluid mixtures. One of the first attempts Nasrabad and Deiters predicted phase high-pressure vapourliquid phase equilibria of noble-gas mixtures [5, 6] from the global simulations using the intermolecular potentials. Other mixed-dimer pair potentials for noble gases were published by López Cacheiro et al. [7], but not used for phase equilibria predictions, yet. 656 Leonhard and Deiters used a 5-site Morse potential to represent the pair potential of nitrogen [8] and were able to predict vapour pressures and orthobaric densities. Bock et al. also used a 5-site pair .

• Hoá học
• Journal of Chemistry
• Ab initio calculation of the intermolecular potential
• Prediction of second virial coefficients for dimer H2 H2
• Second virial coefficients
• The basis set superposition error
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