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Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule.

Authors
  • Párraga, H
  • Arranz, F J
  • Benito, R M
  • Borondo, F
Type
Published Article
Journal
The Journal of Chemical Physics
Publisher
American Institute of Physics
Publication Date
Nov 21, 2013
Volume
139
Issue
19
Pages
194304–194304
Identifiers
DOI: 10.1063/1.4830102
PMID: 24320323
Source
Medline
License
Unknown

Abstract

An accurate ab initio quantum chemistry study at level of quadratic configuration interaction method of the electronic ground state of the KCN molecule is presented. A fitting of the results to an analytical series expansion was performed to obtain a global potential energy surface suitable for the study of the associated vibrational dynamics. Additionally, classical Poincaré surfaces of section for different energies and quantum eigenstates were calculated, showing the highly nonlinear behavior of this system.

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