Linear Response Theory Applications to IR Spectra of H-Bonded Cyclic Dimers Taking into Account the Surrounding. Updating Contributions Involving Davydov Coupling, Fermi Resonances and Electrical Anharmonicity
Résumé
This chapter concerns the results of the use of quantum theory of the hydrogen bond spectra of carboxylic acid dimers in different cases such as acetic acid, acrylic and propynoic acids, adipic acid, glutaric acid, thiopheneacetic and thiopheneacrylic acids, aspirine, naphthylacetic acid, phthalic and terephthalic acids, furoic acid, and phosphinic acid. We show how the introduction of Morse potential, Fermi resonances , Davydov coupling, and electrical anharmonicity improves the fit of theoretical curves to experimental ones.