An initio statistical thermodynamical models for the computation of third-law entropies

East, Allan L.L.; Radom, Leo
April 1997
Journal of Chemical Physics;4/22/1997, Vol. 106 Issue 16, p6655
Academic Journal
Computes third-law gas-phase statistical entropies for a variety of closed-shell singlet state species using standard formula based on canonical partition functions. Levels of ab initio theory; Levels of approximation for internal moments of inertia; Selection of potential functions for rotor-rotor coupling; Theoretical models for computing entropies.


Related Articles

  • Evanescent magnetic field effects on entropy generation at the onset of natural convection. Magherbi, Mourad; El Jery, Atef; Hidouri, Nejib; Brahim, Ammar Ben // Sadhana;Apr2010, Vol. 35 Issue 2, p163 

    This paper numerically investigates the effect of an externally evanescent magnetic field on total entropy generation in a fluid enclosed in a square cavity by using a control volume finite element method to solve the conservation equations at Prandtl number of 0·71. The values of relaxation...

  • Ca@C[sub 82] isomers: Computed temperature dependency of relative concentrations. Slanina, Zdeněk; Kobayashi, Kaoru; Nagase, Shigeru // Journal of Chemical Physics;2/15/2004, Vol. 120 Issue 7, p3397 

    Relative concentrations of nine isomers of Ca@C[sub 82] derived from the C[sub 82] isolated-pentagon-rule satisfying cages are computed in a wide temperature interval. The computations are based on the Gibbs energy constructed from partition functions supplied with molecular parameters from...

  • Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. I. Thermodynamic properties in the bulk and at the liquid-vapor phase boundary. Desgranges, Caroline; Delhommelle, Jerome // Journal of Chemical Physics;5/14/2012, Vol. 136 Issue 18, p184107 

    The Wang-Landau sampling is a powerful method that allows for a direct determination of the density of states. However, applications to the calculation of the thermodynamic properties of realistic fluids have been limited so far. By combining the Wang-Landau method with expanded grand-canonical...

  • Entropy Generation at Natural Convection in an Inclined Rectangular Cavity. Bouabid, Mounir; Magherbi, Mourad; Hidouri, Nejib; Brahim, Ammar Ben // Entropy;May2011, Vol. 13 Issue 5, p1020 

    Natural convection in an inclined rectangular cavity filled with air is numerically investigated. The cavity is heated and cooled along the active walls whereas the two other walls of the cavity are adiabatic. Entropy generation due to heat transfer and fluid friction has been determined in...

  • Evaluation of the grand-canonical partition function using expanded Wang-Landau simulations. II. Adsorption of atomic and molecular fluids in a porous material. Desgranges, Caroline; Delhommelle, Jerome // Journal of Chemical Physics;5/14/2012, Vol. 136 Issue 18, p184108 

    We propose to apply expanded Wang-Landau simulations to study the adsorption of atomic and molecular fluids in porous materials. This approach relies on a uniform sampling of the number of atoms and molecules adsorbed. The method consists in determining a high-accuracy estimate of the...

  • On the Solidification and Phase Stability of a Co-Cr-Fe-Ni-Ti High-Entropy Alloy. Yeh, An-Chou; Chang, Yao-Jen; Tsai, Che-Wei; Wang, Yen-Chun; Yeh, Jien-Wei; Kuo, Chen-Ming // Metallurgical & Materials Transactions. Part A;Jan2014, Vol. 45 Issue 1, p184 

    In the present study, a Co1.5CrFeNi1.5Ti0.5 high-entropy alloy has been investigated for its high-temperature microstructural stability. This material is shown to possess mainly a face-centered cubic (FCC) structure; the η phase is present at the interdendritic region in the as-cast...

  • Time moment analysis of first passage time, time lag and residence time problems via Taylor expansion of transmission matrix. Chen, Jenn-Shing; Jenn-Shing Chen; Chang, Wen-Yih; Wen-Yih Chang // Journal of Chemical Physics;3/8/2000, Vol. 112 Issue 10 

    Taylor expansion (with respect to the Laplace variable, s) of the transmission matrix, T(s), has been developed for the diffusion transport with position-dependent diffusivity, D(x) and partition coefficient, K(x). First, we find the relation between the expansion coefficients of the matrix...

  • Grassmann algebra and fermions at finite temperature. Charret, I.C.; Correa Silva, E.V.; de Souzza, S.M.; Santos, O. Rojas; Thomaz, M.T. // Journal of Mathematical Physics;Oct99, Vol. 40 Issue 10, p4944 

    Presents an approach for calculating coefficients in the high-temperature expansion of the grand canonical partition function for any d-dimensional self-interacting fermionic model. Calculation based on direct exploitation of the Grassmanian nature of fermionic operators; Application of the...

  • On the validity of partitioning techniques for molecular infrared-multiphoton excitation. Jolicard, Georges; Grosjean, Alain // Journal of Chemical Physics;8/1/1991, Vol. 95 Issue 3, p1920 

    A wave operator treatment of the molecular infrared-multiphoton excitation is presented. The Bloch’s wave operator concept is used as a tool to define a model space around the initial state and to build inside this space the effective Hamiltonian which drives the dynamics. Simple...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics