A new extension of the polarizable continuum model: Toward a quantum chemical description of chemical reactions at extreme high pressure.
A quantum chemical method for studying potential energy surfaces of reactive molecular systems at extreme high pressures is presented. The method is an extension of the standard Polarizable Continuum Model that is usually used for Quantum Chemical study of chemical reactions at a standard condition of pressure. The physical basis of the method and the corresponding computational protocol are described in necessary detail, and an application of the method to the dimerization of cyclopentadiene (up to 20 GPa) is reported.
Dipartimento di Chimica, Università di Parma, Viale Parco Area delle Scienze 17/a, Parma, I-43100, Italy.
Roberto
R
Cammi
density functional theory; high-pressure chemistry; polarizable continuum model; reaction energy profile