Potential energy and free energy surfaces of the formic acid dimer: Correlated ab initio calculations and molecular dynamics simulations†
Abstract
A theoretical study of the potential energy surface (
* Corresponding authors
a
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic & Center for Complex Molecular Systems and Biomolecules, Dolejškova 3, Czech Republic
E-mail:
hobza@indy.jh-inst.cas.cz
A theoretical study of the potential energy surface (
J. Chocholoušová, J. Vacek and P. Hobza, Phys. Chem. Chem. Phys., 2002, 4, 2119 DOI: 10.1039/B110872G
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