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Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

✍ Scribed by Tentscher, Peter R.; Arey, J. Samuel


Book ID
111904310
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
325 KB
Volume
8
Category
Article
ISSN
1549-9618

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The coupled-cluster method with single and double excitations (CCSD) is used to investigate the equilibrium configuration and harmonic vibrational frequencies of NOr and NO?. Good agreement with experimental spectroscopic constants is obtained. The harmonic frequencies of the radical are considerabl

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Structure and harmonic frequencies of ketenyl radical from UHF, MBPT( 2), CCSD and CCSD(T) calculations using DZP and TZ2P basis sets are presented. The equilibrium structure of the ground state is bent, while the linear structure represents a saddle point on the potential energy surface. The result