CCL: PES scan of biphenyl
- From: "Xu Wang" <xwang6 a uky.edu>
- Subject: CCL: PES scan of biphenyl
Sent to CCL by: "Xu Wang" [xwang6.:.uky.edu]
I have a question about the potential energy surface scan for biphenyl (C12H10)
about the dihedral angle between the two phenyl rings. The purpose of this
calculation is to find out the rotational barrier of two phenyl rings. However,
it seems that instead of twisting the entire phenyl group, only a single carbon
and hydrogen atom move as I do the scan. I know some researchers have done this
kind of work before. I wonder if anyone of you knows how to work this out. PS,
I was using Gaussview 3.09 to build up the input file. Thanks!