Re: CCL:Hydrogen-Bond in Gaussian

 ----- Original Message -----
 From: Pradyumna Shaakuntal Singh <pradyumna.singh :a: gmail.com>
 Date: Wednesday, June 29, 2005 10:35 am
 Subject: CCL:Hydrogen-Bond in Gaussian
 > Hello,
 >
 Hmm. I wonder would it be interesting to perform a relaxed potential
 energy scan where
 what was being varied was the distance X-H. As you move H further from
 X you will probably see Y come closer and perhaps bond to H.
 All the best,
 Dr Laurence Cuffe
 > I'm trying to study the energetics of proton transfer in hydrogen-
 > bonded
 > systems using ab initio methods.
 > For any H-bond pair X-H -----Y-Z (where the proton on X-H is
 > hydrogen-bonded
 > to Y on Y-Z), when I do an optimization of the structure, is there
 > a way in
 > Gaussian, by which I can ensure that the proton stays explicitly
 > bonded to
 > X, so that it doesnt travel too far afield and bond to Y.
 >
 > Further, if I do want the proton to bond to Y but remain H-bonded
 > to X- (-X
 > ------ H-Y-Z), how can I optimize this configuration.
 >
 > Essentially, I wish to have some control over where the proton is
 > (without
 > really freezing the proton coordinate entirely), and then perform
 > the
 > optimizations. Any suggestions are appreciated.
 >
 > Thanks,
 > Pradyumna
 >