A New Extension of the Polarizable Continuum Model: Toward a Quantum Chemical Description of Chemical Reactions at Extreme High Pressure

作者：Cammi Roberto^*

来源：Journal of Computational Chemistry, 2015, 36(30): 2246-2259.

DOI：10.1002/jcc.24206

• polarizable continuum model
• high-pressure chemistry
• reaction energy profile
• density functional theory

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.

• 出版日期2015-11-15