Subject: Re: CCL:localized orbitals continued

From: "William F. Polik" <polik-.at.-hope.edu>
Date: Tue, 30 Dec 2003 11:09:26 -0500

Avital,

At 03:49 AM 12/30/2003, you wrote:
>I tried using gOpenMol, Molden, Molekel, ArgusLab and Gaussview in order to
>draw LOCALIZED orbitals. All of these programs are great for drawing 
>MOLECULAR
>orbitals, but how can I draw localized atomic orbitals, and view the
>hybridization?

If you are interested in viewing NATURAL orbitals, try WebMO 
(www.webmo.net).  Using WebMO, you can view natural atomic orbitals 
(NAO's), natural hybrid orbitals (NHO's), and natural bonding orbitals (NBO's).

Natural bonding orbitals are a canonical transformation of the traditional 
molecular orbitals that depict the orbitals as doubly-occupied bonds 
localized between pairs of atoms.  They are pedagogically very useful, 
since the analysis procedure proceeds as
     atomic orbitals -> hybrid orbitals -> bonding orbitals
which is just how most general and organic chemistry textbooks intuitively 
describe chemical bonding.

WebMO is the only program that allows one to view the NAO's, NHO's, and 
NBO's of a chemical system.  You can try it out for free as follows:
   1.  Log into the WebMO Working Demo, www.webmo.net/demo
   2.  Build a molecule and perform a geometry optimization calculation
   3.  View the result and use Gaussian to perform a natural orbital 
calculation on it
   4.  View the result and click "Help Viewing  MO's"
   5.  Click the "MOViewer Setup program" link, download the MOViewer 
program, and install it on your PC
   6.  Click on any of the NAO's, NHO's, or NBO's to view the corresponding 
natural atomic, hybrid, or bonding orbitals

Will Polik

================================
Dr. William F. Polik
Hofma Professor of Chemistry

Department of Chemistry
Hope College
35 East 12th Street
Holland, MI  49422-9000
USA

polik-.at.-hope.edu
http://www.chem.hope.edu/~polik
tel: (616) 395-7639
fax: (616) 395-7118
================================