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Reliable Spectroscopic Constants for CCH-, NH2- and Their Isotopomers from an Accurate Potential Energy FunctionAccurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.
Document ID
20050239995
Acquisition Source
Ames Research Center
Document Type
Conference Paper
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Dateo, Christopher E.
(NASA Ames Research Center Moffett Field, CA, United States)
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA, United States)
Chaban, Galina M.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 23, 2013
Publication Date
January 1, 2005
Subject Category
Numerical Analysis
Meeting Information
Meeting: 230th National Meeting of the American Chemical Society
Location: Washington, DC
Country: United States
Start Date: August 28, 2005
End Date: September 1, 2005
Sponsors: American Chemical Society
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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