Imaginary frequency and rate constant?
- From: "Ivar Martin" <ivarm()at()boc.ic.ee>
- Subject: Imaginary frequency and rate constant?
- Date: Tue, 16 May 95 16:00:56 EST
As it is expected, MOPAC calculates one and only one negative
vibrational frequency at TS. The value lies (-300 - -150 cm-1). Now, is it
correct to use this frequency as pre-exponent factor (frequency factor) in
Arrhenius rate constant equation? The reaction I study is C-C single bond
forming (or splitting) reaction.
If there will be interest, I'll give the summary to list.
Dr. Ivar Martin
Department of Bioorganic Chemistry tel: +372 2 526510
Institute of Chemistry fax: +372 2 536371
Akadeemia tee 15 EE0026 e-mail: ivarm()at()boc.ic.ee