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Modification of the gaussian−2 theoretical model: The use of coupled-cluster energies, density-functional geometries, and frequencies

✍ Scribed by Mebel, A. M.; Morokuma, K.; Lin, M. C.


Book ID
115463252
Publisher
American Institute of Physics
Year
1995
Tongue
English
Weight
380 KB
Volume
103
Category
Article
ISSN
0021-9606

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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