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The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)

✍ Scribed by Mercedes Rubio, Manuela Merchán, Enrique Ortí


Book ID
120750031
Publisher
Springer
Year
1995
Tongue
English
Weight
804 KB
Volume
91
Category
Article
ISSN
1432-2234

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The potential energy curve of the Crz ground state has been obtained by multiconfigurational second-order perturbation theory. In this study 6-8 singularities appear in the potential curve for bond distances ranging from 1.5 to 2.2 A. However, these singularities are weak enough to allow the determi