Potential Energy Surface for H2O  CO2

Vol 2, 2023 - 165238
Pôster / Poster
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Abstract

- we propose a new surface for H2O-CO2
- ab initio calculation compared with SAPT calculation
- the new PES will be used to determine the second virial coefficient, as well as, the transport properties

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Institutions
  • 1 Instituto Nacional de Pesquisas Espaciais
  • 2 Universidade de Brasília / Instituto de Ciências Exatas
  • 3 Ciencias Naturais Aplicadas / Ciencias Naturais Aplicadas / Universidade de Brasília
Track
  • Electronic Structure
Keywords
Potential Energy Surface (PES); H2O - CO2