Subject: CALCULATING A RATE COSTANT

From: "E. Lewars" <[email-masked]>
Date: Tue, 15 Dec 1998 12:57:51 -0500 (EST)

Tued 1998 Dec 15

Subject: Calculating rate constant

Hello,
Has anyone any suggestions for a fairly easy way to calculate a rate constant
using Gaussian? I want to avoid the intricacies of RRKM theory and just get
a k_rate accurate to within a factor of, say, 10. For example, consider

                      HNC   --->   HCN

At some temp T  HNC in, say, the gas phase (or nonpolar solvent?) has a
certain halflife (=ln2/k_r). It's easy to calculate a good number for the
activation energy, but what's a simple way to estimate a realistic k_r (and
thus t_1/2)?

  Thanks
        E. Lewars
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