Rovibrational Energies of the Hydrocarboxyl Radical from a RCCSDT StudyReportar como inadecuado




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* Corresponding author 1 MSME - Laboratoire de Modélisation et Simulation Multi Echelle

Abstract : A RCCSDT-cc-pVQZ potential energy surface is constructed for the HOCO radical in the ground electronic state and used to compute rotation-vibration levels of HOCO and DOCO. Two numerical strategies are employed to study in detail the wave function properties. The importance of stretch−bend coupling, such as ν4-ν5 and ν3-ν4, for the internal dynamics is demonstrated. The rotational constants computed for the vibrational ground state of trans and cis conformers are in good agreement with experimental values.

Keywords : hydrocarboxyl radical rovibrational energies intermode coupling potential energy surface ab initio calculation





Autor: M. Mladenovic -

Fuente: https://hal.archives-ouvertes.fr/



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