Quantum chemical topological analysis of hydrogen bonding in HX…HX and CH3X…HX dimers (X = Br, Cl, F)

We present a systematic investigation of the nature and strength of the hydrogen bonding in HX···HX and CH3X…HX (X = Br, Cl and F) dimers using ab initio MP2/aug-cc-pVTZ calculations in the framework of the quantum theory of atoms in molecules (QTAIM) and electron localisation functions (ELFs) methods. The electron density of the complexes has been characterised, and the hydrogen bonding energy, as well as the QTAIM and ELF parameters, is consistent, providing deep insight into the origin of the hydrogen bonding in these complexes. It was found that in both linear and angular HX…HX and CH3X…HX dimers, F atoms form stronger HB than Br and Cl, but they need short (∼2 Å) X…HX contacts.

Generalized interval vector spaces and interval optimization

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Induced fractional valley number in graphene with topological defects

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Integrable deformations of strings on symmetric spaces

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Discrete quantum phase spaces and the mod N invariance

An extended Weyl-Wigner transformation which maps operators onto periodic discrete quantum phase space representatives is discussed in which a mod N invariance is explicitly implemented. The relevance of this invariance for the mapped expression of products of operators is discussed. © 1992.

Perturbative super-Yang-Mills from the topological AdS 5 × S 5 sigma model

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Uma abordagem geométrica para princípios de localização de integrais funcionais

Pós-graduação em Física - IFT