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Vibrational Energy Relaxation: A Benchmark for Mixed Quantum-Classical Methods.
Jain, Amber; Subotnik, Joseph E.
Afiliação
  • Jain A; Department of Chemistry, University of Pennsylvania , 231 South 34th Street, Philadelphia, Pennsylvania 19104, United States.
  • Subotnik JE; Department of Chemistry, University of Pennsylvania , 231 South 34th Street, Philadelphia, Pennsylvania 19104, United States.
J Phys Chem A ; 122(1): 16-27, 2018 Jan 11.
Artigo em Inglês | MEDLINE | ID: mdl-29264924
ABSTRACT
We investigate the ability of mixed quantum-classical methods to capture the dynamics of vibrational energy relaxation. Several methods, including surface hopping, and Ehrenfest and symmetrical quasiclassical (SQC) dynamics, are benchmarked for the exactly solvable model problem of a harmonic oscillator bilinearly coupled to a bath of harmonic oscillators. Results show that, very often, one can recover accurate vibrational relaxation rates and detailed balance using simple mixed quantum-classical approaches. A few anomalous results do appear, however, especially regarding Ehrenfest and SQC dynamics.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Chem A Assunto da revista: Química Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: Estados Unidos