A molecular dynamics simulation of 108 C2v triatomics is used to evaluate a model of the molecular liquid based on the Evans and Calderwood/Coffey itinerant oscillator concepts. Several weaknesses of the original models are investigated using Pn Legendre a.c.f.'s of orientation and the related angular momentum a.c.f. The harmonic binding between cage and encaged molecule is clearly shown to be an oversimplification. Replacement by a cosine potential gives a better result after a numerical analysis due to Ferrario.
Brownian motion with superimposed interaction: cosine potential and molecular dynamics simulation / Myron W., Evans; Ferrario, Mauro; William T., Coffey. - In: ADVANCES IN MOLECULAR RELAXATION AND INTERACTION PROCESSES. - ISSN 0378-4487. - STAMPA. - 20:(1981), pp. 1-10. [10.1016/0378-4487(81)80046-5]
Brownian motion with superimposed interaction: cosine potential and molecular dynamics simulation
FERRARIO, Mauro;
1981
Abstract
A molecular dynamics simulation of 108 C2v triatomics is used to evaluate a model of the molecular liquid based on the Evans and Calderwood/Coffey itinerant oscillator concepts. Several weaknesses of the original models are investigated using Pn Legendre a.c.f.'s of orientation and the related angular momentum a.c.f. The harmonic binding between cage and encaged molecule is clearly shown to be an oversimplification. Replacement by a cosine potential gives a better result after a numerical analysis due to Ferrario.
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