High Resolution FTIR Study of the ν8 Band and ab initio Calculation of the Harmonic and Anharmonic Force Field of Difluoromethanimine, CF2NH

Author:

Bürger Hans1,Kuna Ralf1,Pawelke Gottfried1,Sommer Silvia1,Thiel Walter1

Affiliation:

1. 1Fachbereich 9, Universität-GH Wuppertal, Wuppertal, Germany

Abstract

Abstract The ν8 band of CF2NH near 830 cm-1 has been measured with a resolution of 0.003 cm-1 and rotationally analyzed. The band is unperturbed, and its rovibrational parameters are given up to fourth order. Theoretical harmonic and anharmonic force constants have been calculated at the 6-31 G **SCF level, and all vibration-rotation interaction constants αi and anharmonicity constants xij are predicted. The theoretical results are compared with the available experimental data

Publisher

Walter de Gruyter GmbH

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics

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