Detalhes

Nome da Disciplina: TÓPICOS ESPECIAIS EM FÍSICO-QUÍMICA II - THEORY OF INTERMOLECULAR FORCES AND INTERACTIONS

Carga Horária: 30

Créditos: 2

Obrigatória: Não

Electromagnetic and quantum-mechanical foundations of intermolecular interactions. Molecular charge distributions, multipolar descriptions, and electrostatics at long and short range, including the breakdown of point models through charge penetration. Interaction energies expressed in terms of electrostatic, polarization/induction, dispersion, and exchange (Pauli) contributions. Noncovalent interaction regimes such as hydrogen bonding, π interactions, and halogen bonding presented as structural motifs arising from common mechanisms. Energy decomposition and interpretive frameworks, including analysis of conceptual overlap and double counting among standard classifications. Many-body nonadditivity in condensed phases and dielectric media; effective interactions and potentials of mean force. Conceptual, computational, and experimental approaches to characterizing intermolecular interactions, with applications to molecular recognition, self-assembly, and complex systems.

1) J. N. Israelachvili, Intermolecular and Surface Forces, 3ª edição, Academic Press, 2011. 2) A. J. Stone, The Theory of Intermolecular Forces, 2ª edição, Oxford University Press, 2013. 3) D. A. Micha, Molecular Interactions: Concepts and Methods, Wiley, 2020. A SER