Subject: Summary: g-tensor (EPR)

From: <[email-masked]>
Date: Wed, 31 Jul 1996 11:52:42 -0600 (MDT)

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:
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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:
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From: Henry Chermette <[email-masked]>

Look at Baerends'   or Malkin & Salahub's   groups recent works:

 JPC (1995) 99, 13094
 JPC (1995) 100, 5066    and ref therein.

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From: [email-masked]

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: [email-masked]

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: 

@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: [email-masked]

I don't know what the computer language of the year 2000 will look like, but
I know it will be called FORTRAN.
_______________________________________________________________________________

From: [email-masked] (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: [email-masked]      
ul. Kosygina 4, Moscow                     [email-masked]
117977 RUSSIA                              [email-masked]
=================================================================
 
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From: [email-masked] (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
**      *  *        !  [email-masked]
**      *  *        !  http://www.ucs.mun.ca/~cory/index.html
***     *  *    **  !
 *****************  !  Les Hartree-Focks
   *************    !  (Apologies to Montreal Canadien Fans)

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From: [email-masked] (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)

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[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.
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From: [email-masked] (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:    [email-masked]
Dept. of Molecular Biology, MB1  |  bitnet: case%scripps.edu@sdsc
The Scripps Research Institute   |  fax:             619-554-3789
10666 N. Torrey Pines Rd.        |  phone:           619-554-9768
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--
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Georg Schreckenbach                      Tel: (Canada)-403-220 8204
Department of Chemistry                  FAX: (Canada)-403-289 9488
University of Calgary                    Email: [email-masked]
2500 University Drive N.W.,  Calgary,  Alberta,  Canada,  T2N 1N4
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