Ferreira M. M. C., Booksh K., Kowalski B. R., “Resolução de espectros de Misturas Porfirínicas por Meio do Método Matemático de Decomposição Trilinear” ["Spectral Resolution of Porphyrinic Mixtures by Means of Mathematic Method of Trilinear Decomposition"]. Caxambu, MG, 19-22/11/1995: 8° Simpósio Brasileiro de Química Teórica (VII SBQT) [8th Brazilian Symposium of Theoretical Chemistry], Resumos [Abstracts], (1995) 197.
Below is a some information about the meeting, available at: ftp://ftp.iqm.unicamp.br/pub/sbqt/
VIII Brazilian Symposium on Theoretical Chemistry
November 19-22, 1995
Caxambu,MG,Brazil
You can use the internet to obtain
copies of some or all of the 216
abstracts that have been accepted for the VIII Brazilian
Symposium on
Theoretical Chemistry.
To see a list of the available
abstracts send an e-mail to:
listproc@iqm.unicamp.br
with the following line (a subject is not necessary)
index sbqt
This file contains information
about all the available abstracts. To
receive a copy of this index just send another mail to
listproc@iqm.unicamp.br
with the command (for example)
get sbqt indice.ans
or
get sbqt indice.autor
There are two files of indices
-- indice.ans which contains the file
number of the abstract, title of the abstract, authors
and key words and
-- indice.fig which contains the file names of the figures
corresponding to the respective file of the abstract.
To obtain a specific abstract
send an e-mail to
listproc@iqm.unicamp.br
with the command (for example)
get sbqt020.ans
The abstract files are in text
format with layout and depending on the
terminal used the accents on the portuguese and spanish
words can be seen.
The figures (postscript) are
in ASCII format and are compacted. The pro-
cedure to visualize the figures consists in saving the
figure file and then
proceeding as follows:
uudecode fig020.eps.Z.uu
uncompress fig020.eps.Z
and later using a graphics program that permits visualization
of postscript
files or printing on a postscript printer. The commands
uudecode and uncompress
are available for several operating systems.
This file is being sent to all
those who have inscribed on the VIII SBQT
list. If you know someone who would like to participate
on this list please
pass on this information to him. The interested person
can simply send a mail to
listproc@iqm.unicamp.br
with the following line (a subject is not necessary)
subscribe sbqt name
Thank you for your attention.
Roy E. Bruns
Coordinator-Infrastructure
VIII SBQT
IQ,UNICAMP
BRUNS@IQM.UNICAMP.BR
VIII Simposio Brasileiro de Quimica Teorica
Quimica Teorica: Meio Seculo de Computacao
19 a 22 de novembro de 1995
Hotel Gloria, Caxambu, MG
CIRCULAR No. 2
Comissao Organizador
Coordenador de Infra-estrutura :
Roy Edward Bruns - UNICAMP/FAENQUIL
bruns@iqm.unicamp.br
Coordenador Editorial :
Antonio Carlos Pavao - UFPE
64acp@npd.ufpe.br
Heloiza H. R. Schor - UFMG heloiza@zeus.qui.ufmg.br
Lee Mu-Tao - UFSCar dlmt@power.ufscar.br
Marcal de Oliveira Neto - UnB marcal@guarany.cpd.unb.br
Marcio Jose E.M. Cardoso - UFRJ
iqg01001@ufrj.bitnet
Programa
O programa do VIII SBQT constara de conferencias plenarias,
palestras, e
paneis cientificas. Solicitacoes de apoio estao sendo
enviados as agencias
financiadoras para a participacao de D. R. Salahub (Universidade
de Montreal),
D. Beratan (Universidade de California), T. H. Lilley
(Universidade de
Sheffield), P. Taylor (Universidade de California), P.
Fantucci (Universi-
dade de Milano), Y. G. Smeyers (THEOCHEM), R. Contreras
(Universidade de
Santiago).
Resumos
O resumo devera ser enviado ate o dia 15/07/95 em disquete
formato Word for
Windows acompanhado de duas copias impressas para:
ROY EDWARD BRUNS
Comissao Organizadora do VIII SBQT
Instituto de Quimica
Universidade Estadual de Campinas
CP 6154
13081-970 Campinas, SP
More conference information is right below, as in the book of abstracts.
VII SIMPÓSIO BRASILEIRO DE QUÍMICA TEÓRICA
-Estrutura Eletrônica
-Espectroscopia
-Teoria de Colisões
-Dinâmica Molecular
-Modelagem Molecular
-Termodinâmica Estatística
COMITÊ ORGANIZADOR
-Roy E. Bruns
-Antônio Carlos Pavão
-Heloisa H. R. Shor
-Lee Mu-Tao
-Marçal de Oliviera
Neto
-Márcio José
E. M. Cardoso
São passados 14 anos desde a realização
do I Simpósio Brasileiro de
Química Teórica, nas dependências
do Centro Brasileiro de Pesquisas Físicas,
Rio de Janeiro, em dezembro de 1981.
Desde então, a história
destes simpósios registra um
crescimento
qualitativo e quantitativo no número
de pequisadores e trabalhos inscritos. Nos
dois simpósio anteriores os trabalhos
completos apresentados foram publicados
em uma revista de
circulação internacional, o Journal
of Molecular Structure
(THEOCHEM). Esta revista
dedicou um fascículo inteiro
para os t rabalhos
publicados do último SBQT.
No presente encontro registramos a inscrição de 250
participante s e 216
trabalhos. Há
cerca de um mês atrás
os resumos destes trabalhos foram
colocados à disposição
dos interessados no mundo inteiro via internet.
Agradecemos à agências de fomento,
CNPq, FAPESP, FAPEMIG e
FACEPE além da
IBM do Brasil pelo apois financeiro indispensável
para a
realização deste simpósio.
Também agradecemos à Sociedade Brasileira
de
Química pela sua ajuda na organização
deste evento.
Finalmente, expressamos nossa gratidão a todos os colegas que direta
ou
indiretamente contribuíram para
o sucesso deste evento.
19 de novembro de 1995
A Comissão Organizadora
QUÍMICA TEÓRICA: MEIO SÉCULO DE COMPUTAÇÃO
"It is the purpose of this paper to illustrate the use
and business accounting
machines in carrying out
certain types of quantum-mechanical calculations,
in this
case the construction
of spectra by the evaluation of the above
equations for line
position and line
intensity. Punched-card machines are probably the
most suitable
for this kind of work,
for although they are only capable of adding, subtracting,
and
multiplying,
they are well suited to the quantum-mechanical
operations such as
symmetry classifications,
sorting according to parity or
changes in quantum
numbers, etc.
In the International Business
Machines all the quantitites
used in the
calculations are suppliedon
cards, the numbers or identification letters
appearing
as holes punched
in certain locations. The machines
read the information by
brushes which make
electrical contacts through the holes as the cards run
through
the machines.
Several types of machines are
available whose principal operations are
briefly described below
with special reference to the construction of band
spectra5.
The ultimate object of this work is to represent a spectrum
by a set of cards,
each card corresponding
to a line and bearing the line position, line
intensity, the
quantum numbers of
the two states and the symmetry classification.
These cards
can be prepared and handled
by the following machines.
Key Punch - The original datacan be
punched onto cards by hand from
printed tables.
Since this step is subject to errors by the operator,
the amount of
material punched by
hand should be kept to a minimum. It
is necessary that the
information on
the cards be thoroughly checked. Various
machine methods of
testing the accuracy are
described below.
Sorter - Fundamentally this machine separates a set of cards
into ten groups
depending on the values
of a digit in any one column. It can be used to arrange the
cards representing transitions
in order of increasing wave number or to pick out the
lines above any chosen value.
It is also possible to classify the lines, for
instance,
into sub-branches, by sorting
on the changes in quantum numbers.
In addition to the field in which digits are punched there are
X and Y zones
which can be used in combination
with the digits to indicate letters, or used alone to
indicate sign,
parity, etc., or for control purposes.
Thus lines can be sorted into
symmetry classes determined
by the parity of certain numbers.
Collator - This machine is used to combine two sets of cards so that a
card of
the "primary" set
defined say by a certain quantum number precedes all the cards in
the "secondary" set with
the same quantum number.
Reproducer - When two sets have been collated,
the combined set can be
put through this machine
so that information is reproduced from the
leading card
(from the primary set)
into all the cards with the same
quantum number of the
secondary set. This operation
is called "gang punching".
Multiplier - This is
a macine on which addition,
subtraction, and
multiplication can be done.
The two numbers which are combined must appear on
the same card,
the answer being punched elsewhere on the
card. Combined
operations,
such as AxB+C, can be done simultaneously
in this machine, the
addition being called "cross-footing".
Group multiplication is the operation of multiplying
all cards put through the
machine by the
same quantity which is inserted in
the machine by a leading
specially punched card.
It is then not necessary to use up any columns of the detail
card for the multiplier.
It is desirable in scientific work to have the Multiplier
modified to take into
account different signs
of the terms in an equation such as (1); otherwise, the cards
have to be sorted according
to the signs and handled separately.
Summary Tabulator - At any stage in the operations
the cards can be put
through a Tabulator wired
so that any or all of the information can be printed. Thus,
the final results can be
listed in any convenient form.
In addition, the Tabulator can sum the quantities on any part of
the card and
print either
the grand total or subsidiary totals,
the printing of which can be
controlled by changes in
the identification columns, e.g., when a quantum
number
changes or when
the ten digits change. Summation can also be controlled
by X
zone punches.
In conclusion, it should be pointed out that all steps in the calculations
can be
set up in a standardized
form, and the actual preparation and handling of the
cards
is done by specially trained
operators at some computing center."
Reitirado de
"G. W. King, P. C. Cross and G. B. Thomas, J.
Chem. Phys 14 35
(1946)." Este manuscrito
foi recebido em 10 de Outubro de 1945.
Clique aqui!
para o texto completo do artigo.
[Click here!
for the complete text of this paper.]