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Interaction of methane molecules
Author(s) -
Kołos W.,
Ranghino G.,
Clementi E.,
Novaro O.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170305
Subject(s) - potential energy , molecule , chemistry , scattering , monte carlo method , dispersion (optics) , methane , yield (engineering) , linear combination of atomic orbitals , basis (linear algebra) , interaction energy , molecular physics , atomic physics , physics , statistical physics , computational chemistry , quantum mechanics , thermodynamics , basis set , mathematics , geometry , statistics , organic chemistry
Potential‐energy curves for CH 4 ·CH 4 have been calculated using the SCF LCAO MO method. Six different mutual orientations of the molecules have been considered and several basis sets have been employed. An analytical potential has been fitted to the computed energy values and used in a Monte Carlo calculation to yield a spherically averaged CH 4 ·CH 4 potential. The potential, if corrected for dispersion interaction, agrees fairly well with that derived from thermophysical data. At short distances it disagrees with the potentials derived from scattering experiments which, however, are also incompatible with the experimental potential for large distances.