Issue 21, 2009

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study

Abstract

We present quantum mechanical (QM) vibrational computations beyond the harmonic approximation for an organic molecule that exhibits both torsional and NH2 out of plane type modes: the glycine radical. The effective second order perturbative, variational and variation–perturbation treatments—defined as static approaches—as well as vibrational analysis from ab initio molecular dynamics trajectories at 300 K and 600 K were performed using the B3LYP/6-31+G(d,p) description of the electronic structure. Theses schemes are compared in terms of prediction of fundamental transitions, simulation of the corresponding medium infrared (MIR) spectrum and extraction of substantial information for the understanding of chemical problems. The validity of the analyses is checked for a similar molecule, formamide, for which experimental data are available.

Graphical abstract: Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study

Article information

Article type
Paper
Submitted
06 Oct 2008
Accepted
09 Mar 2009
First published
26 Mar 2009

Phys. Chem. Chem. Phys., 2009,11, 4375-4384

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study

P. Carbonniere, A. Dargelos, I. Ciofini, C. Adamo and C. Pouchan, Phys. Chem. Chem. Phys., 2009, 11, 4375 DOI: 10.1039/B817468G

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