Conformational Analysis and Near-Infrared-Induced Rotamerization of Malonic Acid in an Argon Matrix

Relative energies and vibrational spectra of the conformational states of a malonic acid monomer (HOOCCH2COOH) were calculated using various levels of approximation [Hartree−Fock (HF), Møller−Plesset to second order (MP2), and B3LYP density functional theory (DFT)]. The calculations predict the exis...

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Bibliographic Details
Main Author: Maçôas, Ermelinda M. S. (author)
Other Authors: Fausto, Rui (author), Lundell, Jan (author), Pettersson, Mika (author), Khriachtchev, Leonid (author), Räsänen, Markku (author)
Format: article
Language:eng
Published: 2000
Online Access:http://hdl.handle.net/10316/10675
Country:Portugal
Oai:oai:estudogeral.sib.uc.pt:10316/10675

Internet

http://hdl.handle.net/10316/10675

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