Ferreira M. M. C., “ATOMIC POLAR TENSORS PARTITIONING AND ATOMIC CHARGES”. Ponta Delgada, Açores, Portugal, 30/08-11/9/1992: NATO-ASI (Advanced Study Institute) on Molecular Spectroscopy: Recent Experimental and Computational Advances,  ASI Programme, Lecture and Poster Abstracts. Poster.

[ NATO-PCO Home Page ][ Table of Contents of NEWSLETTER # 49 ]

........ published in NEWSLETTER # 49

RECENT EXPERIMENTAL AND COMPUTATIONAL ADVANCES IN MOLECULAR SPECTROSCOPY
by Professor R. Fausto, University, Coimbra (Portugal) and Dr. J.M. Hollas, University, Reading (U.K.)

The related fields of molecular spectroscopy and ab initio calculations have been the subject of many recent and spectacular advances. In molecular spectroscopy one such advance is in the use of a supersonic jet to produce extremely cold molecules. This technique has opened up many branches of molecular spectroscopy to the study of the structures of very much larger molecules than was previously possible, for example molecules of biological importance.

In parallel with these experimental advances there have been developments in computer technology which have made possible ab initio calculations relating to the properties of molecules which can rival experiments in the level of accuracy which can be achieved.

The NATO Advanced Study Institute, held in Ponta Delgada, in the Azores, in August/September 1992, brought together these two approaches to the determination of molecular structures and properties. Before this meeting, many scientists working in these related fields had not been sufficiently aware of important modern developments and advances.

This book (NATO ASI SERIES C406) reflects the interdisciplinary nature of the ASI in chapters relating to lectures given by the invited speakers. On the theoretical side, ab initio methods applied to the protonation of unsaturated organic compounds confirm experimental findings. Frontier orbital theory allows the prediction of chemical reactivity. The energy, properties and reactivity of molecules in excited electronic states can now be calculated using the configuration interaction `singles' method. The strengths and weaknesses of semiempirical methods are now more apparent. Molecular properties can also be calculated by the novel method of atoms in molecules which relates the dynamics of the molecule to the contributions from each consistent atom. The consistent force field method of calculation is particularly suited to conformational analysis of flexible molecules.

The vibrational energy levels of small molecules in their ground electronic states can be calculated accurately to very high energies using an anharmonic force field. For large molecules, such as pyrimidine bases, which are important in the genetic code, vibrational spectra can now be calculated by ab initio methods. The results have been shown to compare well with matrix_isolation spectra.

The conformation and geometry of quite large organic molecules can be determined from their electronic spectra either in the gas phase or a supersonic jet. Two approaches, from the rotational fine structure or the vibrational coarse structure, have proved very powerful. Raman spectroscopy can also provide information on molecular conformation for which ab initio calculations give a valuable comparison. Both infrared and Raman spectroscopy are also used to probe the structures of polyconjugated polymers. Pressure_tuning infrared and Raman spectroscopy is a powerful tool for studying structural changes at the molecular level in human diseases. The resolution in vibrational spectra can be improved by Fourier deconvolution or Fourier derivation. Neutron and electron diffraction are powerful structural techniques while surface spectroscopies probe the behaviour of adsorbed molecules. Molecular size presents no barrier to using NMR spectroscopy for structural studies.

This book covers all these topics in detail. It provides an excellent, up_to_date and timely overview of computational and experimental methods and results. It will be useful to theoreticians who are out of touch with recent experimental results and to experimentalists who are unaware of the rapid advances being made by theoreticians.
Reference books: C234, C406, C410

[ NATO-PCO Home Page ]

From chemistry-request@osc.edu Wed Jan 15 10:18:07 1992
Date: Wed, 15 Jan 92 09:56:11 EST
From: <system@alchemy.chem.utoronto.ca>
To: chemistry@osc.edu
Subject: Re: summer school info
Status: RO

While (ab initio) calculations will only be a part of this school, there
is a NATO Advanced Study Institute on "Molecular Spectroscopy: Recent
Experimental and Theoretical Advances" in The Azores (Portugal),
Aug. 30 - Sep. 11, 1992. The programs we expect to have include
Gaussian 92, MOPAC, molecular mechanics (CFF from Rasmussen and possibly
MMX from Allinger), and PROAIM (density analysis from Bader),
running on Convex, IBM RS/6000, "PC", PS/2 and MAC computers.
There will also be FT-IR, UV/Vis and (we hope) FT-Raman
instruments available, and NMR data processing software.
Tutorial sessions will be a significant part of the ASI, with instruction
provided on how to use all the theoretical and experimental tools.

Contact Dr. R. Fausto (fcqmrui@ciuc2.uc.rccn.pt) for more info.
A mailing address is
 Director of NATO-ASI on "Molecular Spectroscopy",
 The University Chemical Department,
 P-3049  COIMBRA, Portugal.
--
Mike Peterson, U/Toronto Department of Chemistry
Tel: (416) 978-7094                  Fax: (416) 978-8775

From chemistry-request@osc.edu Wed Jan 15 11:39:16 1992
Date: Wed, 18 Dec 91 09:53:58 -0700
From: facelli%osiris.usi.utah.edu@OHSTVMA.ACS.OHIO-STATE.EDU
To: dpjf@vm.usi.utah.edu
Subject: workshop
Status: R

The Utah Supercomputing Institute
IBM Corporation
The College of Pharmacy
and
The Center for Biopolymers at Interfaces

Invite You To Attend:

The
USI Winter Workshop
on
"Molecular Modeling"
 

  Dates:                                  Location and Times:
  January 30 and 31, 1992                 Saltair Room
       Olpin Union Buidling
       University of Utah
       Salt Lake City, UT  84112
       8:00 am - 5:00 pm
 
 
 

      Co-Chairs: James Herron, Assistant Professor of Pharmacuetics
   Julio Facelli, Associate Director USI
 

Preliminary Schedule

Thursday, January 30, 1992

  8:00 am  -  8:30 am Registration

  8:30 am  -  8:45 am Welcoming remarks, David M. Grant, Associate VP for
    Academic and Research Computing, University of Utah

  8:45 am -  9:45 am  Molecular Modeling Tools for Studing Structures,
    Functions and Dynamics of Macromolecules
     Presented by: Jim Herron, University of Utah

  9:45 am - 10:15 am Refreshment Break

10:15 am - 11:15 am Future Computational Models in Biophysics.
     Presented by: Willian S. Young, Mellon Institute.

11:15 am - 12:15 pm Visualization in Molecular Modeling using PVS
     Presented by: Richard Sefecka, IBM Watson
        Research Center

12:15 pm  -  2:00 pm Lunch Break

  2:00 pm  -  5:00 pm Vendor demonstrations of Molecular Modeling Software

Friday, January 31, 1992

  8:30 am  -  9:30 am Computer Simulation of Protein Adsorption on Polymer
    Polymer Surfaces.
     Presented by D. Robert Lu, Idaho State University.

  9:30 am  - 10:30 am Determination of Macromolecular Solution Structure using
    NMR Spectroscopy, Distance Geometry, and Molecular
    Dynamics
     Presented by: Darrell Davis, University of Utah

10:30 am  - 11:00 am Refreshment Break

11:00 am - 12:00 pm Quantum Mechanical Methods, tools for Biomolecular
    Modeling
     Presented by: Julio Facelli, USI, University of Utah

12:00 pm -  1:30 pm Lunch Break

  1:30 pm -  2:30 pm 3D Design of Biologically Active Molecules
     Presented by: Ivone Martin, Abott Research

  2:30 pm -  3:30 pm Using Microcomputers and Supercomputers to Analyze
    the Conformation of Peptides
     Presented by: Scott Zimerman, Brigham Young University

  3:30 pm  -  4:00 pm Refreshment Break

  4:00 pm  -  5:00 pm   A Program for Molecular Superposition and/or
   Molecular Modeling of Nitro Compounds
     Presented by: Patrick Redington, Scientific Modeling Associates