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A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase (1996)

Queralt, J. J. ; Safont, V. S. ; Moliner, V. ; [weitere]

Springer

Theoretical chemistry accounts 94 (1996), S. 247-256

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Details

ISSN: 1432-2234

Schlagwort(e): Molecular mechanism ; N-Chloro-α-glycine ; Potential energy surface ; Post Hartree-Fock procedures

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract Stationary points were localized and characterized on potential energy surfaces for the unimolecular decomposition of the anionic form of N-chloro-α-glycine in its singlet and triplet electronic states by means of QCISD(T), DFT and MCSCF methods. The present study predicts that the unimolecular decomposition mechanism takes place in the singlet electronic state through a concerted and slightly asynchronous process and the transition structure has an antiperiplanar conformation. A comparison of the structures for stationary points calculated with different methods yields similar geometries and the components of transition vector are weakly dependent on the computing method.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00213710

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