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...
| Autor principal: | |
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| Outros Autores: | , , , , |
| Formato: | article |
| Idioma: | eng |
| Publicado em: |
2000
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| Texto completo: | http://hdl.handle.net/10316/10675 |
| País: | Portugal |
| Oai: | oai:estudogeral.sib.uc.pt:10316/10675 |