Subject: RE: software for plotting spectra

From: "Tapas Kar" <[email-masked]>
Date: Fri, 14 Feb 2003 13:50:27 -0700

For IR spectra Please contact Dr.Xiaofeng Frank Duan ([email-masked] ) at
WPAFB, Ohio.
and for UV-Vis  S. I. Gorelsky [[email-masked]].
Good Luck

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"We owe a lot to the Indians, who taught us how to count, without
which no worthwhile scientific discovery could have been made."
                                           - Albert Einstein -
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Tapas Kar, Ph. D
Department of Chemistry & Biochemistry
Utah State University
Logan, UT 84322-0300

Tel: 435-797-7230
Fax: 435-797-3390
Email: [email-masked]
Web:http://www.chem.usu.edu/faculty/Tapas/index.html

  -----Original Message-----
  From: Computational Chemistry List [mailto:[email-masked]]On
Behalf Of Dr. Daniel Glossman-Mitnik
  Sent: Thursday, February 13, 2003 8:49 PM
  To: [email-masked]
  Subject: CCL:software for plotting spectra

  Dear netters:

  Can you point me to Windows programs that take the frequency output from
  Gaussian98 and render a drawing of the actual IR spectra (i.e. fitted to
  Gaussians or Lorentzians) ?

  And the same for ZINDO outputs that render the actual UV-Vis spectra ?

  Thanks in advance

                                              Dr. Daniel Glossman-Mitnik

  **********************************************************************
  Dr. Daniel Glossman-Mitnik
  CIMAV - Centro de Investigacion en Materiales Avanzados
  LAQUICOM - Laboratorio de Quimica Computacional
  Miguel de Cervantes 120 - Complejo Industrial Chihuahua
  Chihuahua, Chih. 31109  -  Mexico
  Tel: (52) 614 4391151      FAX: (52) 614 4391112
  E-mail: [email-masked]
              [email-masked]
              [email-masked]
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From: "S. I. Gorelsky" <[email-masked]>
Date: Fri, 14 Feb 2003 10:20:08 -0800

Hello
here is one: SWizard http://www.obbligato.com/software/swizard/

Regards,

S. Gorelsky
  ----- Original Message ----- 
  From: Dr. Daniel Glossman-Mitnik 
  To: [email-masked] 
  Sent: Thursday, February 13, 2003 7:49 PM
  Subject: CCL:software for plotting spectra

  Dear netters:

  Thanks in advance

---

From: Roy Jensen <[email-masked]>
Date: Sat, 15 Feb 2003 14:32:05 -0800 (PST)

> And the same for ZINDO outputs that render the actual UV-Vis spectra ?

Writing a program to do this is simple (create an array that covers the
range; loop through each transition and sum the (gaussian or lorentzian)
intensities at each point; plot. Not optimized, but it will work. (It is
even possible to get Excel to do it. I don't know why I keep touting the
capabilities of Excel -- I use MathCad mostly, but get my students to use
Excel for thier data analysis. No, I am not sponsored by Microsoft.) This
works when you have only a few to do since you have to manually extract
the band center and intensity.

HOWEVER, especially for IR spectra in condensed matter, the assumption
that each transition has the same width is very poor. H-bonded IR
stretches are VERY broad while CN stretches are very narrow. More
generally, the coupling (and variability thereof) between the atoms
involved in the transition and their surroundings dictates the breadth of
the transition.

Roy Jensen

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