Analytical models of potential energy surfaces are desirable for applications to classical and quantum molecular dynamics simulations, as well as calculation of spectroscopic properties. Here, we present a minimal model based on the expansion in spherical harmonics of the interaction potential between CO2 and CO molecules, both assumed as rigid rotors. This approach consists in determining a minimal number of energy points related to representative mutual orientations of the molecules (configurations) by ab initio calculations. The spherical harmonics expansion represents an exact transformation of these quantum chemical input data. The model permits interpolation and possible implementation of sets of input data at a higher level of theory.
A Minimal Model of Potential Energy Surface for the CO2 – CO System
Caglioti C.Membro del Collaboration Group
;Maria Noelia Faginas LagoMembro del Collaboration Group
;Lombardi A.Membro del Collaboration Group
;Palazzetti F.
Writing – Original Draft Preparation
2021
Abstract
Analytical models of potential energy surfaces are desirable for applications to classical and quantum molecular dynamics simulations, as well as calculation of spectroscopic properties. Here, we present a minimal model based on the expansion in spherical harmonics of the interaction potential between CO2 and CO molecules, both assumed as rigid rotors. This approach consists in determining a minimal number of energy points related to representative mutual orientations of the molecules (configurations) by ab initio calculations. The spherical harmonics expansion represents an exact transformation of these quantum chemical input data. The model permits interpolation and possible implementation of sets of input data at a higher level of theory.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
