Subject: SUMMARY: energy decomposition

From: Andreas Goeller <[email-masked]>
Date: Tue, 23 Nov 1999 16:36:43 +0100

3 weeks ago I asked:

#I'm looking for a method for intramolecular energy decomposition,
#which is able to give the various contributions to the total energy
#of rotational barriers like e.g. the ones in ethane, ethene ...
#
#The decomposition schemes of Morokuma and also of Ziegler seem to be
#applicable only for intermolecular interactions, as is the version
#available in Gamess. With NBO analysis I get Fock matrix energy terms
#for various bond bond interactions, but here it seems that I am
#restricted to one localized mesomeric structure. 
#I would like to have a consistent measure of steric, bonding and
#antibonding, mesomeric contributions to total energy.
#Is there any program available that can do this?

I got 4 answers. Two of the people asked to summarize. The others
suggested to following:

1) ADF: Tom Zieglers decomposition scheme publ. in 
Theor. Chim. Acta

2) Gamess:

________________________________________answers in details:

Answer 1) Andreas Ehlers (answer in German)

in short: with the mehod of Ziegler as implemented in ADF, it is
possible to calculate 
 - electrostatic interactions
 - Pauli repulsion (steric effects)
 - orbital interaction (occ. of one fragment with virt. of other) 

Answer 2) Jan Jensen 

Hello, 
GAMESS also offers the Localized Charge Distribution energy
decomposition scheme. I have
attached some references below. The early references use the original,
semiempirical,
implementation to look at rotation barriers in small molecules like
ethane. The later papers use the
method to study hydrogen bonding and proton transfer. 

Hope this helps. Best regards, Jan Jensen 

(a) W. England and M.S. Gordon, J. Amer. Chem. Soc. 93, 4649 (1971). (b)
W. England and M.S. Gordon, J.
Amer. Chem. Soc. 94, 4818 (1972 (c) M.S. Gordon and W. England, J. Amer.
Chem. Soc. 94, 5168 (1972). (d)
M.S. Gordon and W. England, Chem. Phys. Lett. 15, 59 (1972). (e) M.S.
Gordon and W. England, J. Amer.
Chem. Soc. 95, 1753 (1973). (f) M.S. Gordon, J. Mol. Struct. 23, 399
(1974). (g) W. England, M.S. Gordon and
K. Ruedenberg, Theoret. Chim. Acta 37, 177 (1975). 

J.H. Jensen and M.S. Gordon "Ab Initio Localized Charge Distributions:
Theory and a Detailed Analysis of the
Water Dimer-Hydrogen Bond." J. Phys. Chem. 99, 8091-8101 (1995). 

Jan H. Jensen and Mark S. Gordon, "On the Number of Water Molecules
Necessary to Stabilize the Glycine
Zwitterion", Journal of the American Chemical Society, 1995, volume 117,
pages 8159-8170. 

Mark S. Gordon and Jan H. Jensen, "Understanding the Hydrogen Bond Using
Quantum Chemistry", Accounts of
Chemical Research, 1996, volume 29, pages 536-543. 

21. Ryan M. Minikis and Jan H. Jensen, "Towards a General Theory of
Hydrogen Bonding: A Study of Hydrogen
Bonds Involving H2O and HF", International Journal of Quantum Chemistry,
in press. 

____________________________________________________________

Additionally, I got some files with results regarding my chemical
problem utilizing NBO 4.0 as implemented in Gaussian98, which has
natural resonance theory and natural steric theory, but I'm not sure
if these results fit to my problem...

                                Andreas Goeller

---------------------------------------------------------------
   Dr. Andreas Goeller       Institut fuer Physikalische Chemie
                               Friedrich-Schiller-Universitaet
                                       Lessingstr. 10
phone: +49(0)-3641-948352               D-07743 Jena
  fax: +49(0)-3641-948302 (secretary)     Germany
email: [email-masked]
http://www.uni-jena.de/chemie/photo/goeller/goeller.html
---------------------------------------------------------------
   Dr. Andreas Goeller   ehemals Computer Chemie Centrum

email: [email-masked]
http://www.organik.uni-erlangen.de/clark/goeller/goeller.html
---------------------------------------------------------------

---

From: Alejandro Montoya <[email-masked]>
Date: Tue, 23 Nov 1999 12:37:58 -0700 (MST)

I would like to know where can I get the original papers of E. SchrOdinger
equation in both, English and German if the version in English is
available.

It would be appreciated.

Thanks in advance

Montoya.

---

From: "Alejandro Pisanty, DGSCA y FQ, UNAM" <[email-masked]>
Date: Tue, 23 Nov 1999 15:23:48 -0600 (CST)

Alejandro,

the original 1926 papers are collected in a single volume called Wave
Mechanics if my memory doesn't fail me too bad.

You should also look at a very old book called "The Old Quantum Mechanics"
by Ter Haar, and at Max Jammer's The Conceptual Development of Quantum
Mechanics.

I am not sure right now about the German version but they were published
in Z. Phys., weren't they? 

Has someone reproduced this papers online?

Alejandro Pisanty

.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .
     Dr. Alejandro Pisanty, 
     Director General de Servicios de Computo Academico
     (Director, Computing Academic Services)
     Universidad Nacional Autonoma de Mexico (UNAM)
     Ciudad Universitaria, 04510 Mexico City DF MEXICO

Tel. (+52-5) 622-8541, 622-8542; Fax 622-8540
.  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .  .