Subject: summary: DFT vibrational frequencies of anions.

From: "Dr. Adel El-Azhary" <[email-masked]>
Date: Tue, 19 Nov 96 16:54:37 MET

Dear ccl:

I submitted the following question yesterday:

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Does anyone know of vibrational study of anions by the DFT method other than
that reported in: S. R. Langhoff, J. Phys. Chem., 100 (1996) 15073.

Please send all replies to me and I will summarize to the list.
Thank you in advance for your cooperation.
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I thank everyone who responded to my query. The following are the answers.

Adel El-Azhary
Institute for Theortical Chemistry
Stuttgart University
Stuttgart, Germany

1)  From: Jan Hrusak

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I do probably not understand your question properly 
but anyhow, we did recently  some comparative DFT 
calculations on the anions. Mainly we are working on
cations where the DFT frequencies are generally better
than MP(n) and very close to the CCSD(T) one.

You may have a look to

J. Phys. Chem 100 (1996) 100

Jan Hrusak
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2) From: Rollin King

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The following are papers the CCQC has published containing DFT
harmonic vibrational frequencies of anions:

"The Electron Affinities of the Silicon Fluorides SiFn, (n=1-5)"
Rollin A. King, Vladimir S. Mastryukov, and H.F. Schaefer,
J. Chem. Phys., 105, 6880 (1996).

"Negative Ion Thermochemistry: The Sulfur Fluorides (SFn, n=1-7)"
Rollin A. King, John Morrison Galbraith, and H. F. Schaefer,
J. Phys. Chem., 100, 6061 (1995).

"The Monochlorine Fluorides (ClFn) and Their Anions (ClFn-) n=1-7:
Structures and Energetics"
T. J. Van Huis, J. M. Galbraith and H. F. Schaefer III.
Mol. Phys., 89, 607 (1996). 

"Structures, thermochemistry, and electron affinities of the
PFn and PFn-series, n=1-6"
G. S. Tschumper, J. T. Fermann and H. F. Schaefer
J. Chem. Phys. 104, 3676 (1996). 

If you have any questions, please let me know.

Sincerely,
Rollin King

***********************************************
*  Rollin A. King                             *
*  Center for Computational Quantum Chemistry *
*  Chemistry Building, Rm 605                 *
*  University of Georgia                      *
*  Athens, GA 30602                           *
*  (706)-542-7738                             *
*  [email-masked]                *
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3) From: Jeffrey C. Stephens

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These might be of some help...

``The Monochloride Fluorides (ClFn) and their Anions (ClFn-), n=1-7:
Structures and Energetics,'' T. J. Van Huis, J. M. Galbraith, and H. F.
Schaefer, Mol. Phys. 89,607 (1996).

``Concerning the Applicability of Density Functional Methods to
Atomic and Molecular Negative Ions,'' J. M. Galbraith and H. F. Schaefer,
J. Chem. Phys. 105,862 (1996). 

``Negative Ion Thermochemistry: the Sulfur Fluorides SFn/SFn- (n=1-7)
,'' R. A. King, J. M. Galbraith, and H. F. Schaefer, J. Phys. Chem. 100,
6061 (1996). 

"The Electron Affinities of the Silicon Fluorides SiFn, (n=1-5)"
Rollin A. King, Vladimir S. Mastryukov, and H. F. Schaefer, J. Chem.
Phys., in press. 

``Structures, thermochemistry, and electron affinities of the PFn and
PFn-series, n=1-6,'' G. S. Tschumper, J. T. Fermann and H. F. Schaefer J.
Chem. Phys. 104, 3676 (1996). 

Jeffrey C. Stephens
Center for Computational Quantum Chemistry
University of Georgia
Athens, GA 30602

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