NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
TiCl, TiH and TiH+ Bond Energies, a Test of a Correlation Consistent Ti Basis SetCorrelation consistent basis sets are developed for Ti atom. The polarization functions are optimized for the average of the 3F and 5F states. One series of correlation consistent basis sets is for 3d and 4s correlation, while the second series includes 3s and 3p correlation as well as 3d and 4s correlation. These basis sets are tested using the Ti 3F-5F separation and the dissociation energies of TiCl X4Phi, TiH X4Phi, and TiH(+) X3Phi. The CCSD(T) complete basis set limit values are determined by extrapolation. The Douglas Kroll approach is used to compute the scalar relativistic effect. Spin-orbit effects are taken from experiment and/or computed at the CASSCF level. The Ti 3F-5F separation is in excellent agreement with experiment, while the TiCl, TiH, and TiH(+) bond energies are in good agreement with experiment. Extrapolation with the valence basis set is consistent with other atoms, while including 3s and 3p correlation appears to make extrapolation.
Document ID
20020073524
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA United States)
Arnold, James O.
Date Acquired
August 20, 2013
Publication Date
January 1, 1999
Subject Category
Atomic And Molecular Physics
Funding Number(s)
PROJECT: RTOP 519-40-12
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

Available Downloads

There are no available downloads for this record.
No Preview Available