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| From: |
<schrecke()at()zinc.chem.ucalgary.ca> |
| Date: |
Wed, 31 Jul 1996 11:52:42 -0600 (MDT) |
| Subject: |
Summary: g-tensor (EPR) |
Hi everybody,
last week, a posted a question about literature on the EPR
g-tensor. Here is my summary. Thank you very much for all the
responses! If you have any other comments, please let me know.
Yours, Georg
This was my question:
-------------------------------------------------------------------------------
I am looking for references to calculations of the EPR
(or ESR, if you wish) g-tensor. I know that semi-empirical
calculations of this property have been around for a while,
and I know some examples (e.g., in the textbook on EPR
by Abragam and Bleaney:
Electron paramagnetic resonance of transition ions,
A. Abragam and B. Bleaney. - Oxford : Clarendon Press, 1970.)
I would like to see a review paper on such calculations, if there is
any. Also interesting would be the original references of such
implementations.
Further, I know of some ab initio calculations of the g-tensor, but
not very many (e.g., G. Lushington et al.,
Zeitschrift fur Physik. D, 1996 v 36, p. 301
IJQC, 1995 v 55, p. 377).
A few more calculations are cited in G. Lushington's thesis, most of them
pre-1980.
Are there other references, in particular newer ones?
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===============================================================================
Here are the responses:
===============================================================================
From: Henry Chermette
Look at Baerends' or Malkin & Salahub's groups recent works:
JPC (1995) 99, 13094
JPC (1995) 100, 5066 and ref therein.
-------------------------------------------------------------------------------
From: MARYJO $#at#$ neu.edu
Hello Georg. Here is a reference:
J. Ko, L-T Zhang and M.J. Ondrechen, JACS 108, 1712-1713 (1986).
Mary j.o.
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From: kenneth.ruud-0at0-kjemi.uio.no
Hi, Georg!
I don't know of any review article on ESR g tensors either. Just like
you, I have an old book as my reference. Anyway, a very recent
implementation (complete at the ROHF level) is:
%! at !% ARTICLE{ghlfgtca93,
AUTHOR = {G.H.Lushington and F.Grein},
KEY = {Complete to second-order ab initio calculations of
electronic g-tensors},
JOURNAL = tca ,
VOLUME = 93 ,
YEAR = 1996 ,
PAGES = 259 }
tca being Theor.Chem.Acta. They only give four references to previous
ab initio calculation, of which two are from the beginning of the 70's.
Best regards,
Kenneth
_______________________________________________________________________________
Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry,
University of Oslo, Norway. E-mail: kenneth.ruud-: at :-kjemi.uio.no
I don't know what the computer language of the year 2000 will look like, but
I know it will be called FORTRAN.
_______________________________________________________________________________
From: phch - at - srv-m.mpei.ac.ru (Chemical Physics Institute)
Dear Georg, as to semiempirical calculations of the g-tensor, you may have a
look for papers of prof. Zhidomirov from Novosibirsk. Though, I am afraid,
these are rather old already. However, he is one of the best experts in this
field, so that you may contact him for this matter. If you need his address,
I can try to find it somewhere.
================================================================
Prof. Alexander A. Bagatur'yants Phone: (007)-(095)-9362588
Photochemistry Department Fax: (007)-(095)-9361255
Institute of Chemical Physics (007)-(095)-4335325
Russian Academy of Science E-mail: sasha "-at-" ioc.ac.ru
ul. Kosygina 4, Moscow phch -x- at -x- srv-m.mpei.ac.ru
117977 RUSSIA sasha-: at :-mx.icp.rssi.ru
=================================================================
-------------------------------------------------------------------------------
From: cory at.at bohr.chem.mun.ca (Cory C. Pye)
Dear Dr. Schreckenbach,
I carried out a quick computer Current Contents search (1992-present) to
see if I could find anything.
words or phrase ==>AB INITIO AND G-TENSOR
1) 9-SUBSTITUTED TRIPTYCENE AS A PROBE FOR THE /RAMAKRISHNAN G
JOURNAL OF PHYSICAL CHEMISTRY JUN 27 96 v.100 is.26 pp.10861-10868
2) CLUSTER MODEL OF O-2(-) ADSORPTION ON REGULAR /PACCHIONI G
CHEMICAL PHYSICS LETTERS JUN 7 96 v.255 is.1-3 pp.58-64
3) COMPLETE TO 2ND-ORDER AB-INITIO LEVEL /LUSHINGTON GH
THEORETICA CHIMICA ACTA MAY 96 v.93 is.5 pp.259-267
4) AB-INITIO STUDY OF MOLECULAR G-TENSORS /LUSHINGTON GH
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY SEP 5 95 v.55 is.5 pp.37
5) THEORETICAL-STUDY ON THE LARGE ANISOTROPY OF /TACHIKAWA H
JOURNAL OF PHYSICAL CHEMISTRY JUL 13 95 v.99 is.28 pp.11046-11050
6) MAGNETIC-PROPERTIES OF SULFUR-CONTAINING /KLESING A
JOURNAL OF MOLECULAR STRUCTURE JUN 20 95 v.352 pp.357-369
7) MODELS FOR THE MOLYBDENUM(VI/V) CENTERS OF /PENG G
INORGANIC CHEMISTRY JUN 22 94 v.33 is.13 pp.2857-2864
I hope that these help you get started.
Please give my regards to Dr. Ziegler.
-Cory Pye
*************
***************** ! Cory C. Pye
*** ** ** ** ! Graduate Student and Unpaid Sys Admin
** * **** ! Theoretical and Computational Chemistry
** * * ! cory -x- at -x- bohr.chem.mun.ca
** * * ! http://www.ucs.mun.ca/~cory/index.html
*** * * ** !
***************** ! Les Hartree-Focks
************* ! (Apologies to Montreal Canadien Fans)
-------------------------------------------------------------------------------
From: jgano -x- at -x- UOFT02.UTOLEDO.EDU (Jim Gano)
Semiempirical methods do a very poor job here except when quartet
annihilation is used or when you have a planar pi radical. DFT methods are
very promising for larger systems. See for example:
(1) Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In
Theoretical and Computational Chemistry; J. M. Seminario and P. Politzer,
Ed.; Elsevier: Amsterdam, 1995; Vol. 2.
James E. Gano, Director
Instrumentation Center in Arts and Sciences
Bowman-Oddy Laboratories
University of Toledo
Toledo, Ohio 43606
Instrumentation Center : http://www.icenter.utoledo.edu
Department of Chemistry: http://www.chem.utoledo.edu
419-530-7847 (419-530-2104)
419-530-4033 (FAX)
-------------------------------------------------------------------------------
[Comment from G.S.] To my knowledge, there is no g-tensor calculation in the
cited paper. Malkin et al. did the ESR hyperfine tensor,
among various other applications.
-------------------------------------------------------------------------------
From: case (- at -) scripps.edu (David Case)
Hi Georg:
I don't know if Lou Noodleman answered your letter or not. We have
done various DFT g-tensor calculations, although most of our work is
still in the process of being written up. I'm mainly writing to let
you know that we have put together a program to carry out such computations
from ADF wavefunctions (pre-version 2). Let me know if you think this
might be of interest to you.
...best regards...dave case
==================================================================
David A. Case | internet: case()at()scripps.edu
Dept. of Molecular Biology, MB1 | bitnet: case%scripps.edu "-at-" sdsc
The Scripps Research Institute | fax: 619-554-3789
10666 N. Torrey Pines Rd. | phone: 619-554-9768
La Jolla CA 92037 USA | WWW: http://scripps.edu/case
==================================================================
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
End of summary
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
--
==============================================================================
Georg Schreckenbach Tel: (Canada)-403-220 8204
Department of Chemistry FAX: (Canada)-403-289 9488
University of Calgary Email: schrecke &$at$&
zinc.chem.ucalgary.ca
2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4
==============================================================================
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