Computational and vibrational spectroscopy study of the microclusters of C2 symmetry urea molecule in the 1A electronic ground state

Autor:	Fabio Ramondo, A. Grandi, M. Spoliti, G. Perrone, Luigi Bencivenni, Andrea Pieretti
Rok vydání:	2005
Předmět:	Argon Binding energy chemistry.chemical_element Infrared spectroscopy Condensed Matter Physics Biochemistry Molecular physics Symmetry (physics) chemistry Molecule Density functional theory Physical and Theoretical Chemistry Spectroscopy Ground state
Zdroj:	Journal of Molecular Structure: THEOCHEM. 756:113-126
ISSN:	0166-1280
Popis:	A series of microclusters containing up to eigtht C2 symmetry urea molecules was studied at the B3LYP density functional theory level. The equilibrium structures of each aggregate and the respective theoretical infrared spectra were determined from B3LYP/6-311++G** calculations. Relative stability considerations and binding energy of each species were obtained from MP2/6-311++G**//B3LYP/6-311++G** single point calculations, including basis set superposition error (BSSE) and zero-point energy (ZPE) corrections. Further single point energy calculations at the MP2/6-311++G(3df,3pd)//B3LYP/6-311++G** level were made for all dimers and trimers. The theoretical study of these aggregates was integrated with FT-IR spectroscopy measurements in low temperature argon matrixes.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::45d8ef471870b67bdf5ed1fdfcfd88f4 https://doi.org/10.1016/j.theochem.2005.07.021 Zobrazit plný text záznamu Full Text from ScienceDirect