Path Integral Energy Landscapes for Water Clusters.
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Vaillant, Christophe L https://orcid.org/0000-0002-7528-8753
Althorpe, Stuart C
Wales, David J https://orcid.org/0000-0002-3555-6645
Abstract
The energy landscapes for a discretized path integral representation of the water dimer, trimer and pentamer are characterized in terms of the localized (classical) and delocalized minima and transition states. The transition states are finite-temperature approximations to the exact instanton path, and they are typically used to calculate the tunneling splittings or reaction rates. The features of the path integral landscape are explored, thus elucidating procedures that could usefully be automated when searching for instantons in larger systems. Our work not only clarifies the role of minima and transition states in path integral calculations but also enables us to analyze the quantum-to-classical transition.
Description
Keywords
0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
Journal Title
J Chem Theory Comput
Conference Name
Journal ISSN
1549-9618
1549-9626
1549-9626
Volume Title
15
Publisher
American Chemical Society (ACS)
Publisher DOI
Sponsorship
Engineering and Physical Sciences Research Council (EP/N035003/1)
Engineering and Physical Sciences Research Council (EP/L010518/1)
Engineering and Physical Sciences Research Council (EP/L010518/1)
We gratefully acknowledge financial support from the EPSRC.