Quantitative molecular thermochemistry based on path integrals | Zendy

Kurt R. Glaesemann | Zendy; Laurence E. Fried | Zendy

AI Assistant Blog Pricing

Home ZAIA Blog

Open Access

Quantitative molecular thermochemistry based on path integrals

Author(s) -

Kurt R. Glaesemann,

Laurence E. Fried

Publication year - 2005

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.1954771

Subject(s) - thermochemistry , path integral formulation , path integral monte carlo , monte carlo method , statistical physics , ab initio , path (computing) , harmonic , harmonic oscillator , physics , ab initio quantum chemistry methods , computational chemistry , chemistry , quantum mechanics , thermodynamics , molecule , mathematics , computer science , statistics , quantum , programming language

The calculation of thermochemical data requires accurate molecular energies and heat capacities. Traditional methods rely upon the standard harmonic normal-mode analysis to calculate the vibrational and rotational contributions. We utilize path-integral Monte Carlo for going beyond the harmonic analysis and to calculate the vibrational and rotational contributions to ab initio energies. This is an application and an extension of a method previously developed in our group [J. Chem. Phys. 118, 1596 (2003)].

The content you want is available to Zendy users.

Already have an account? Click here to sign in.

Having issues? You can contact us here

Accelerating Research