CCL:G: O2 X Sigma_g triplet to B Sigma_u triplet transition
- From: "Terry Stephenson"
<imslrecipes===yahoo.com>
- Subject: CCL:G: O2 X Sigma_g triplet to B Sigma_u triplet
transition
- Date: Wed, 22 Aug 2007 13:16:53 -0400
Sent to CCL by: "Terry Stephenson" [imslrecipes]![yahoo.com]
Hi Computational Chemists!
I am totally new to Gaussian03 and would like to do some simple calculations for
molecular oxygen. I would like to calculate two potential surfaces (actually
curves since the internuclear distance is the only variable) of O2, i.e., the
ground state X Sigma_g triplet and one of the excited states, i.e., B Sigma_g
triplet, both states are "-" in parity. Moreover, I would like to
calculate the transition dipole between the two states as a function of the
internuclear distance. I read part of the Gaussian docs but thought some of you
must have done this, so I thought to ask for your help. Thank you in advance!
--Terry