Analyse vibrationnelle des molécules tautomères de cyanamide et de carbodiimide à partir d'un calcul de fonctions d'onde moléculaires
Résumé
In the gas phase, cyanamide is in prototropic equilibrium with carbodiimide which has never been isolated. Starting from a CNDO/2 wavefunction computation, using a simultaneous optimization process, we have determined geometrical structures and force fields for both molecules. Normal mode calculation has allowed us to complete the interpretation of vibrational spectra, in an argon matrix, of cyanamide in equilibrium with its tautomer and several multimers and polymers. © 1982.