Issue 7, 2000
From the journal:

Physical Chemistry Chemical Physics

Large amplitude motions in the electronic ground state of 4-fluoroaniline

L. B. Favero,a   P. Moreschini,b   W. Caminati,*b   M. Becucci,cd   I. López-Tocóncd  and  G. Pietraperziacd  

* Corresponding authors

a Istituto di Spettroscopia Molecolare del C.N.R, via Gobetti 101, Bologna, Italy

b Dipartimento di Chimica ‘‘G. Ciamician’’, University of Bologna, via Selmi 2, Bologna, Italy

c LENS University of Firenze, Largo E. Fermi 2, Firenze, Italy

d Department of Chemistry, University of Firenze, via G. Capponi 9, Firenze, Italy

Abstract

The rotational spectra of the ground and several vibrational states of 4-fluoroaniline, and of the ground vibrational states of the NHD and ND2 isotopomers have been measured. Most of the measured lines were split into two (0+ and 0−) components, due to amino group inversion. The potential energy surface and the associated structural relaxation have been determined for the three lowest in energy vibrations by combining these results with ab initio and suitable flexible model quantum calculations.

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Article information

DOI
https://doi.org/10.1039/B000180P
Article type
Paper
Submitted
05 Jan 2000
Accepted
11 Feb 2000
First published
15 Mar 2000

Phys. Chem. Chem. Phys., 2000,2, 1351-1355

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Large amplitude motions in the electronic ground state of 4-fluoroaniline

L. B. Favero, P. Moreschini, W. Caminati, M. Becucci, I. López-Tocón and G. Pietraperzia, Phys. Chem. Chem. Phys., 2000, 2, 1351 DOI: 10.1039/B000180P

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