ZIB

Hits per page

hits 1 - 2 | 2 hits

Sorting

Electronic Resource

Modified Padé approximants and equation of state (1992)

Hu, Zhe-Ming ; Eu, Byung Chan

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 96 (1992), S. 5334-5339

add to mindlist on the mindlist

Details

ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: A modified Padé approximant is proposed for a resummation of the virial expansion. It includes the Carnahan–Starling equation of state as a special case. The second Padé approximant is comparable in accuracy to the Carnahan–Starling formula, the Ree–Hoover [3,3] Padé approximant, and the computer simulation results. A generalized Carnahan–Starling formula is then obtained for the equation of state for the Lennard-Jones fluid by using the modified Padé approximant summing the virial expansion. The generalized Carnahan–Starling formula is comparable with computer simulation results and the Song–Mason equation of state down to the critical temperature, but its accuracy deteriorates below the critical temperature.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.462718

Permalink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

Electronic Resource

Angle and bond-length dependent C6 coefficients for H2 interacting with H, Li, Be and rare gas atoms (1992)

Thakkar, Ajit J. ; Hu, Zhe-Ming ; Chuaqui, Claudio E. ; [et al.]

Springer

Theoretical chemistry accounts 82 (1992), S. 57-73

add to mindlist on the mindlist

Details

ISSN: 1432-2234

Keywords: C6 ; Dispersion energy ; H2-(rare gas) ; H2 ; Li ; H2 ; Be ; H2 ; H

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary Accurate new C6 dispersion energy coefficients, and their dependence on the diatom orientation and bond length, are calculated for molecular hydrogen interacting with an atom of H, Li, Be, He, Ne, Ar, Kr or Xe. They are generated from accurateab initio pseudo dipole oscillator strength distributions (DOSD) for H2, H, He and Be, and reliable semiempirical ones for Li, Ne, Ar, Kr and Xe. Compact power series expansions for the diatom bond-length dependence of these coefficients, suitable for incorporation into representations of full potential energy surfaces for these systems, are determined and assessed.