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Central potential for polyatomic molecules

I. — A survey of morse potential determined separately from viscosity and second virial coefficient

  • Published:
Il Nuovo Cimento B (1965-1970)

Summary

The Morse potential function is used to approximate the pair interaction potential for a wide variety of hydrocarbons. The effect of molecular asymmetry (narrowing and deepening of the potential well) are most clearly evident in potentials determined from experimental second virial coefficients. Such potentials are shown to be more realistic than those potentials determined from experimental viscosities which are much less sensitive to asymmetry.

Riassunto

La funzione di Morse è stata impiegata per esprimere le interazioni binarie di una estesa classe di idrocarburi. Gli effetti della asimmetria molecolare (la quale accentua la profondità della buca di potenziale) sono messi chiaramente in evidenza dai potenziali determinati dai valori del secondo coefficiente viriale. Essi si sono dimostrati più realistici dei potenziali determinati dai valori sperimentali dei coefficienti di viscosità che sono meno sensibili alla asimmetria molecolare.

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Abbreviations

B(T) :

second virial coefficient

c :

Morse parameter governing width of potential well

k :

Boltzmann’s constant

r :

separation between molecular centers

r m :

separation at the energy minimum

P(B), P(η) :

r.m.s. percentage deviations

S(B), S(η) :

r.m.s. deviations

T :

absolute temperature

T c :

critical temperature

ε :

depth of potential

η(T) :

viscosity

σ :

finite separation of molecular centers at zero potential energy

ϕ(r) :

potential energy function

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Author information

Authors and Affiliations

  1. State University of New York, Harpur College, Binghampton, N. Y.

    D. D. Konowalow

  2. Istituto di Chimica Fisica dell’Università, Milano

    S. Carrà

Authors
  1. D. D. Konowalow
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  2. S. Carrà
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Additional information

This work has been done at The Theoretical Chemistry Institute, University of Wisconsin, Madison, Wis. The research was supported by National Aeronautics and Space Administration Grant Ns G-275-62 and the U. S. Air Force Contract AF 33(657)-7311.

NATO fellow 1963.

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Konowalow, D.D., Carrà, S. Central potential for polyatomic molecules. Nuovo Cimento B (1965-1970) 44, 133–139 (1966). https://doi.org/10.1007/BF02710431

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