Jim
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*From:* Christopher Thompson [mailto:cdth)at(unimelb.edu.au]
*Sent:* Monday, June 13, 2005 9:46 PM
*To:* chemistry)at(ccl.net
*Subject:* CCL:Defining orbitals
David,
You interpreted my question correctly. Without going into the
experiment in detail ... we generate Li-(H2O)n clusters and record
their infrared spectrum. The source of Li- can potentially create
Li- anions in more than the lowest energy singlet state. It
appears that the symmetry of the clusters is not the same for
different e spin states on the Li- >... an excellent way to
differentiate species in vibrational spectroscopy. It would be
nice to characterise the different triplet states comprehensively.
Cheers,
Chris
On 14/06/2005, at 3:40 AM, Shobe, David wrote:
Yes, but...I think he wants to study what would more correctly
be called a particular state of Li anion triplet.
I don't remember how Gaussian treats the degeneracy of the
three p orbitals. If Gaussian just arbitrarily picks one of
the three p orbitals, no special manipulation is needed; but
if the HOMO is a mixture of px, py, and pz it's a different
story...
--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724
Don't bother flaming me: I'm behind a firewall.
*From:* Computational Chemistry List
[mailto:chemistry-request)at(ccl.net] *On Behalf Of *Wayne Steinmetz
*Sent:* Friday, June 10, 2005 4:46 PM
*To:* chemistry)at(ccl.net
*Subject:* CCL:Defining orbitals
The electrons belong to the entire atom and are not
constrained to any orbital. One uses orbitals to construct
the wave function. One must be sure that the set of orbitals,
i.e. the basis set, is sufficiently flexible to describe
completely the molecular species. You are dealing with an
atomic species so a polarization basis set is probably not needed.
Wayne E. Steinmetz
Carnegie Professor of Chemistry
Woodbadge Course Director
Chemistry Department
Pomona College
645 North College Avenue
Claremont, California 91711-6338
USA
phone: 1-909-621-8447
FAX: 1-909-707-7726
Email: wsteinmetz)at(pomona.edu
WWW: pages.pomona.edu/~wsteinmetz
-----Original Message-----
*From:* Computational Chemistry List
[mailto:chemistry-request)at(ccl.net] *On Behalf Of *Christopher
Thompson
*Sent:* Thursday, June 09, 2005 6:09 PM
*To:* chemistry)at(ccl.net
*Subject:* CCL:Defining orbitals
Gday,
I would like to do an MP2 calc on a Li- species in triplet
state.
With one electron in the s orbital and one in a p orbital,
how can you constrain the electron to say the px orbital?
Cheers,
cdth)at(unimelb.edu.au
Christopher Thompson
Laser Spectroscopy Group
School of Chemistry
University of Melbourne
Dr Christopher Thompson
Laser Spectroscopy Group
School of Chemistry
University of Melbourne
VIC, Australia, 3010.
Ph. +61 3 8344 8163
Fax. +61 3 9347 5180