Thermochemistry, solvation, and dynamics

Donald G. Truhlar, Yao Yuan Chuang, E. Laura Coitiño, José C. Corchado, Christopher J. Cramer, Derek Dolney, Joachin Espinosa-Garcia, Patton L. Fast, Gregory D. Hawkins, Yongho Kim, Jiabo Li, Benjamin Lynch, Mala L. Radhakrishnan, Orlando Roberto-Neto, Jocelyn M. Rodgers, Maria Luz Sánchez, Jordi Villà, Paul Winget, Tianhai Zhu

Research output: Contribution to journalArticlepeer-review

Abstract

This paper reviews recent advances in computational thermochemistry, solvation modeling, and the calculation of chemical reaction rates in the gas phase and in solution. Recent advances in computational thermochemistry include integrated molecular orbital methods, scaling correlation energy, extrapolation to infinite basis sets, and multi-coefficient correlation methods. Recent advances in solvation modeling include Charge Model 2 (a class IV charge model) and the SM5.42R and SM5.42 solvation models; the solvation models are based on semiempirical molecular orbital theory, the ab initio Hartree-Fock method, or density functional calculations in the presence of a reaction field and on atomic surface tensions representing first-solvation-shell effects of water or an organic solvent. Our reaction rate calculations are based on variational transition state theory with multidimensional semiclassical tunneling approximations; in liquid solution we may add either equilibrium or nonequilibrium solvation effects.

Original languageEnglish (US)
Pages (from-to)452-458
Number of pages7
JournalACS Division of Fuel Chemistry, Preprints
Volume44
Issue number3
StatePublished - 1999

Keywords

  • Multicoefficient correlation methods
  • Solvation models
  • Variational transition state theory with semiclassical multidimensional tunneling contributions

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