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

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.

Authors:
; ;  [1];  [2]
  1. Grupo de Sistemas Complejos, ETSI Agrónomos, Universidad Politécnica de Madrid, 28040 Madrid (Spain)
  2. Departamento de Química and Instituto de Ciencias Matemáticas (ICMAT), Universidad Autónoma de Madrid, Cantoblanco, 28049-Madrid (Spain)
Publication Date:
OSTI Identifier:
22251414
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 139; Journal Issue: 19; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CONFIGURATION INTERACTION; GROUND STATES; POTENTIAL ENERGY; SURFACES

Citation Formats

Párraga, H., Arranz, F. J., E-mail: fj.arranz@upm.es, Benito, R. M., E-mail: rosamaria.benito@upm.es, and Borondo, F., E-mail: f.borondo@uam.es. Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule. United States: N. p., 2013. Web. doi:10.1063/1.4830102.
Párraga, H., Arranz, F. J., E-mail: fj.arranz@upm.es, Benito, R. M., E-mail: rosamaria.benito@upm.es, & Borondo, F., E-mail: f.borondo@uam.es. Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule. United States. doi:10.1063/1.4830102.
Párraga, H., Arranz, F. J., E-mail: fj.arranz@upm.es, Benito, R. M., E-mail: rosamaria.benito@upm.es, and Borondo, F., E-mail: f.borondo@uam.es. Thu . "Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule". United States. doi:10.1063/1.4830102.
@article{osti_22251414,
title = {Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule},
author = {Párraga, H. and Arranz, F. J., E-mail: fj.arranz@upm.es and Benito, R. M., E-mail: rosamaria.benito@upm.es and Borondo, F., E-mail: f.borondo@uam.es},
abstractNote = {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.},
doi = {10.1063/1.4830102},
journal = {Journal of Chemical Physics},
number = 19,
volume = 139,
place = {United States},
year = {Thu Nov 21 00:00:00 EST 2013},
month = {Thu Nov 21 00:00:00 EST 2013}
}
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