Subject: vdW parameters, collision integrals

From: [email-masked] (Gert von Helden)
Date: Thu, 5 Jan 1995 21:40:53 +22305458 (PST)

Hello there,

Can someone please point me to values for van der Waals interaction between
small molecules and rare gases (helium). I am interested in rmin and
well depth values for the interaction between hydrogen (bound to carbon),
carbon (graphite) and oxygen (ether, water) with helium. I tried to get
some of these values by ab-initio calculations but it seems that very
high levels of theory are needed to get good values. I do have the amber
parameters but maybe there are some better/more up to date values.

In a related question: Does anybody know of tabulated values for collision
integrals for an exponetial - r**-6 - r**-4 (the r**-4 is not that important)
potential? If not, does someone have a (fortran) program to calculate collision
integrals?

Thanks, Gert

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+ Gert von Helden, Dept. of Chemistry, UCSB, Santa Barbara, CA 93106 +
+ Tel   : 805-893-2673, Fax   : 805-893-8703                         +
+ E-mail: [email-masked]                                     +
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