We construct an approximation to the partition function for hindered rotors based entirely on their asymptotic behavior and no fitting parameters. The approximant is shown to be quite accurate in all temperature ranges. Explicit auxiliary functions are derived for the Helmholtz free energy, internal energy, heat capacity, and entropy. We apply this function to estimating the heat capacity and unimolecular dissociation rate for ethane
To facilitate the calculation of the thermodynamic properties of internal rotators lying outside the...
The basis for calculating the thermodynamic properties of the unsymmetrical internal rotator from en...
This is a post-peer-review, pre-copyedit version of an article published in Journal of Molecular Mod...
Writing the hindered rotor (hr) partition function as the trace of (rho) over cap = e(-beta(H) over ...
The uncertainty of thermophysical data is indispensable information when reporting both experimental...
The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calcu...
An algorithm for calculating the partition function of a molecule with the path integral Monte Carlo...
Accurate partition functions and free energies are calculated for the hindered internal rotator from...
Energy-level densities are key for obtaining various chemical properties. In chemical kinetics, ener...
The uncertainty analysis of the calculation of ideal-gas thermodynamic properties using the one-dime...
The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calcu...
Context. Hydrogen is the most abundant molecule in the Universe. Its thermodynamic quantities domina...
In this work we present the extended two-dimensional torsion (E2DT) method and use it to analyze the...
A method for calculating the density of states of a system directly from its trajectory in phase spa...
A new approximative method is suggested for the determination of the rotational partitio...
To facilitate the calculation of the thermodynamic properties of internal rotators lying outside the...
The basis for calculating the thermodynamic properties of the unsymmetrical internal rotator from en...
This is a post-peer-review, pre-copyedit version of an article published in Journal of Molecular Mod...
Writing the hindered rotor (hr) partition function as the trace of (rho) over cap = e(-beta(H) over ...
The uncertainty of thermophysical data is indispensable information when reporting both experimental...
The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calcu...
An algorithm for calculating the partition function of a molecule with the path integral Monte Carlo...
Accurate partition functions and free energies are calculated for the hindered internal rotator from...
Energy-level densities are key for obtaining various chemical properties. In chemical kinetics, ener...
The uncertainty analysis of the calculation of ideal-gas thermodynamic properties using the one-dime...
The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calcu...
Context. Hydrogen is the most abundant molecule in the Universe. Its thermodynamic quantities domina...
In this work we present the extended two-dimensional torsion (E2DT) method and use it to analyze the...
A method for calculating the density of states of a system directly from its trajectory in phase spa...
A new approximative method is suggested for the determination of the rotational partitio...
To facilitate the calculation of the thermodynamic properties of internal rotators lying outside the...
The basis for calculating the thermodynamic properties of the unsymmetrical internal rotator from en...
This is a post-peer-review, pre-copyedit version of an article published in Journal of Molecular Mod...