Abstract for LAW

["Timothy J. Lee" <tjlee@mail.arc.nasa.gov>]

Attached is a text document that contains a registration form and 
abstract for the Laboratory
Astrophysics Workshop.  A registration form for me may have already 
been sent in for me by
our Training Staff here at NASA Ames -- so please make sure that I am 
listed only once (they
did not have my abstract however, and were only meant to pay for the 
registration).
In case you have trouble opening and reading the attachment, the 
information contained in the
attachment is given below.

       Best regards,  Tim Lee

Registration form

-----------------------------------------------------------------------------------------------------

Last name: Lee


First name: Timothy


Middle name/initial: J.


Affiliation: NASA Ames Research Center


Street Address: Mail Stop 245-6


City: Moffett Field


State: California


Postal Code: 94035-1000


Country: USA


Tel: (650)604-5208


Fax: (650)604-6779


E mail: tjlee@mail.arc.nasa.gov


Citizenship*: USA


Abstract title: Calculation of Ro-vibrational Spectra: State-of-the Art


Special requirements:


*Non-US citizens should contact Cara Loomis if travel reimbursement 
for the Workshop is required.



****************Abstract


NASA Laboratory Astrophysics Workshop 2006 Abstract Template

Title: Calculation of Ro-vibrational Spectra: State-of-the Art

Author(s):  Timothy J. Lee, Christopher E. Dateo, and David W. Schwenke

Abstract:

The state-of-the art in the calculation of ro-vibrational spectra of 
small molecules of interest
in astronomy and astrophysics is demonstrated through several 
examples.  The highly accurate quantum
chemistry method, singles and doubles coupled-cluster theory with a 
perturbational correction for
triple excitations, denoted CCSD(T), is used to compute a purely ab 
initio potential energy surface
(PES).  Corrections for correlation of core electrons, higher-order 
correlation effects, and
scaler relativistic effects, among others, are incorporated into the 
final purely ab initio PES.
Ro-vibrational calculations show that such potentials are highly 
accurate and, for example, can
produce fundamental vibrational frequencies to within 1 cm-1.  It is 
shown that further refinement
of the potential using high resolution experimental data, can 
decrease errors for ro-vibrational energy
levels by several orders of magnitude.  In fact, potentials 
constructed in this way lead to the
most reliable opacity data for small molecules available.  Examples 
of this work will be shown for
several small molecules.
-- 
Dr. Timothy J. Lee
Acting Branch Chief, Astrophysics Branch
Mail Stop 245-6
NASA Ames Research Center
Moffett Field, CA 94035-1000
Tel: (650)604-5208
Fax: (650)604-6779

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