In attendance:
The following 10 members, out of 14, of the Task Group were present at the
meeting. Alain Campargue (Grenoble,
France), Attila Császár (ELTE, Hungary), Robert Gamache (Lowell, USA), Joseph Hodges (NIST, USA), Alain Jenouvrier (Reims, France), Oleg Polyansky (Ulm, Germany), Laurence
Rothman (Harvard, USA), Jonathan Tennyson (UCL, UK), Ann Carine
Vandaele (Brussels, Belgium), and Nikolai Zobov (Nizhny Novgorod, Russia).
Guest participants:
Sergei Shirin (
Absentees:
Peter Bernath (Waterloo, Canada), Michel Carleer (Brussels, Belgium), Olga Naumenko
(Tomsk, Russia), and Robert Toth
(JPL, USA).
Location: The
workshop was held at the campus of the university in
AGENDA OF
THE
15:05 CW-CRDS of water (A. Campargue,
D. Romanini, S. Kassi, O. Naumenko, S.N. Mikhailenko, P. Macko)
11.15 Improved theoretical treatment of hot and
cold water spectra (V. Tyuterev)
·
All tasks should be carried out by
individuals or by small groups of individuals.
Each person from a particular group represents the whole group.
·
The deliverable of the TG will be a
well designed critically evaluated relational database. Design principles should be discussed with
Marie-Lise Dubernet-Tuckey
(LERMA,
·
The following subgroups have been
established:
Cold water
(C, leader: Larry Rothman, members:
Peter Bernath, Alain Campargue,
Michel Carleer, Alain Jenouvrier,
Olga Naumenko, Oleg Polyansky,
Jonathan Tennyson, Robert Toth, Ann Carine Vandaele, Nikolai Zobov).
Hot water
(H, leader: Peter Bernath, members: Alain Campargue,
Michel Carleer, Oleg Polyansky,
Larry Rothman, Jonathan Tennyson, Nikolai Zobov).
Line profiles
(L, leader: Bob Gamache,
members: Joseph Hodges, Larry Rothman).
Database
(D, leader: Attila Császár, members: Olga Naumenko,
Oleg Polyansky, Larry Rothman, Jonathan
Tennyson).
Theoretical computations
(T, leader: Oleg Polyansky,
members: Attila Császár, Bob Gamache,
Jonathan Tennyson, Nikolai Zobov).
Validation and
standardization (V, leader:
Joe Hodges). It is understood that all members of the TG will take part in the
validation process.
·
Subgroup leaders are responsible
for reporting to the TG leader all works and results performed within their
area of expertise related to the TG.
·
The subgroups overlap too much to
make official separate (parallel) group meetings practical.
·
The TG limits itself to transitions
between 0 and 30.000 cm-1 even for H216O.
·
The water linelist
will be made available both for room temperature (C, 296 K) and for hot (H)
water. The temperature for H has not been decided.
·
The TG aims at a complete inclusion
of intensities in the database though completeness should be maintained only above
10–29 cm molecule–1 in natural abundance. It is possible that different cutoffs will be
selected for the different isotopologues.
·
A comprehensive database is to be
built for H216O. The
order of importance of the singly and doubly substituted isotopologues
also to be included in the final database: HD16O, H218O,
H217O, D216O, HD17O, and
HD18O. No triply substituted isotopologue will be considered.
·
A master database is prepared for
all isotopologues.
Critical evaluation and annotation means that the database will capture
the origin, possible time-dependence, and other salient properties of the
measurements and the computed values, as well.
Both ‘old’ and ‘new’ data are to be archived and made readily
accessible. To help modelers, special
care must be taken to distinguish lines which do have assigned quantum numbers from
those which do not.
·
A web site is to be set up and
maintained in
·
Line profiles: Broadening
parameters γ and δ for self-broadening, as well
as.
·
Dependence of the line shapes with
pressure (0 – 3 atm) and temperature (200 – 300 K)
must be investigated both experimentally and computationally. The use of both Lorentz
and Voigt profiles will be investigated.
Broadening parameters for self- and foreign-broadening, including N2,
O2, air, and H2, will be included in the database.
It has been concluded that the primary
product of the efforts of the TG is a large size relational database containing
all critically evaluated data, both experimental and
theoretical, available at the end of the mandate of the TG. Relevant issues related to the relational
database should be written up and published in the scientific literature. The authorship of any publications resulting
from efforts of the TG will be discussed at the next meeting in 2006.
All TG members are asked to include the following sentence in
their publications related to the work of the IUPAC TG: “This research forms
part of an effort by a Task Group of the International Union of Pure and
Applied Chemistry (IUPAC, Project no. 2004-035-1-100) on ‘A database of water
transitions from experiment and theory’.”
The precise budget is not known
because (i)
the accounts of expenses of the Salamanca Meeting will be made in the next
days, and (ii) the exhange rate used by IUPAC Secretariat is not known. An estimate of the expenses shows that we have
used up so far about 30% of the total funding available. This means that without extra funding we could
organize two more meetings. Special
thanks go to all those who used other types of funding to attend this meeting
and thus saved money for the next meetings.
The next meeting will be held around
26-29 June, 2006 in conjunction with the next HITRAN conference, organized by
Larry Rothman, in the
30th September,
2005
Attila
Császár and Jonathan Tennyson