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Calculations of vibrational energy levels by using a hybrid ab initio and DFT quartic force field: application to acetonitrile.

作者信息

Begue D, Carbonniere P, Pouchan C

机构信息

Laboratoire de Chimie Théorique et Physico-Chimie Moléculaire - UMR 5624, Fédération de Recherche IPREM 2606, Université de Pau et des Pays de l'Adour, IFR - Rue Jules Ferry, 64000 PAU, France.

出版信息

J Phys Chem A. 2005 May 26;109(20):4611-6. doi: 10.1021/jp0406114.

DOI:10.1021/jp0406114
PMID:16833799
Abstract

A hybrid quartic force field with quadratic force constants calculated at the CCSD(T)/cc-pVTZ level and cubic and quartic terms determined by a B3LYP/cc-pVTZ treatment is proposed to compute the vibrational energy levels of acetonitrile from a variational method. Fundamentals and overtones calculated in the range of 300-3200 cm(-1) are in fair agreement with the 31 observed data, with an absolute mean deviation of less than 0.8%. These results allow us to explain several Fermi resonances.

摘要

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