Numbers and densities of states and partition functions from an efficient approach to phase space integration
Literature Information
Publication Date
2001-03-27
DOI
10.1039/B009788H
Impact Factor
3.676
Authors
Stefan Schmatz
View Original
Abstract
We present an efficient method for the calculation of the phase space hypervolume from which the number of states W(E), the density of states ρ(E) and the partition function Q(T) can be obtained. The HN2+ molecular ion and an ozone-like model potential are used to demonstrate the applicability of the method. For HN2+, an analytical potential energy surface based on high-level ab initio calculations is employed, whereas a quartic force field is used as model potential for ozone. The integration over the momentum sphere is carried out analytically, thus reducing the six dimensional numerical integration to three dimensions. A method for the calculation of accurate partition functions is proposed which employs quantum mechanically calculated eigenvalues for low energies and the classical number of states Wcl(E) for high energies.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
Recommended Compounds
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2,2'-{2,2-Propanediylbis[(2,6-dibromo-4,1-phenylene)oxy]}diethanol
CAS Number:
4162-45-2
Molecular Formula:
C19H20Br4O4
![2-{[4-(2-Methoxyethyl)phenoxy]methyl}oxirane structure](https://static.chemtradehub.com/structs/567/56718-70-8-f037.webp "2-{[4-(2-Methoxyethyl)phenoxy]methyl}oxirane structure")
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