A Minimal Model of Potential Energy Surface for the CO2 – CO System
| Autor: | Federico Palazzetti, Maria Noelia Faginas Lago, Andrea Lombardi, Concetta Caglioti |
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| Rok vydání: | 2021 |
| Předmět: |
Physics
Intermolecular interactions Intermolecular force Spherical harmonics Potential energy Minimal model Transformation (function) Ab initio quantum chemistry methods Potential energy surface Statistical physics van der Waals clusters Spherical harmonics expansion Planetary atmospheres Interpolation |
| Zdroj: | Computational Science and Its Applications – ICCSA 2021 ISBN: 9783030870157 ICCSA (10) |
| DOI: | 10.1007/978-3-030-87016-4_26 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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