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Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series

Helen van Aggelen UGent, Brecht Verstichel UGent, Patrick Bultinck UGent, Dimitri Van Neck UGent, Paul W Ayers and David L Cooper (2010) JOURNAL OF CHEMICAL PHYSICS. 132(11).
abstract
A variational optimization of the second-order density matrix under the P-, Q-, and G-conditions was carried out for a set of diatomic 14-electron molecules, including N-2, O-2(2+), NO+, CO, and CN-. The dissociation of these molecules is studied by analyzing several chemical properties (dipole moments, population analysis, and bond indices) up to the dissociation limit (10 and 20 A degrees). Serious chemical flaws are observed for the heteronuclear diatomics in the dissociation limit. A careful examination of the chemical properties reveals that the origin of the dissociation problem lies in the flawed description of fractionally occupied species under the P-, Q-, and G-conditions. A novel constraint is introduced that imposes the correct dissociation and enforces size consistency. The effect of this constraint is illustrated with calculations on NO+, CO, CN-, N-2, and O-2(2+).
Please use this url to cite or link to this publication:
author
organization
year
type
journalArticle (original)
publication status
published
subject
keyword
dissociation energies, carbon compounds, molecular moments, negative ions, nitrogen, nitrogen compounds, positive ions, oxygen, variational techniques, potential energy surfaces, FUNCTIONAL THEORY, BOND ORDER, VALENCE, SYSTEMS
journal title
JOURNAL OF CHEMICAL PHYSICS
J. Chem. Phys.
volume
132
issue
11
article_number
114112
pages
10 pages
Web of Science type
Article
Web of Science id
000275825500017
JCR category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
JCR impact factor
2.92 (2010)
JCR rank
6/31 (2010)
JCR quartile
1 (2010)
ISSN
0021-9606
DOI
10.1063/1.3354910
project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
language
English
UGent publication?
yes
classification
A1
copyright statement
I have transferred the copyright for this publication to the publisher
id
701157
handle
http://hdl.handle.net/1854/LU-701157
date created
2009-06-16 08:56:29
date last changed
2013-09-17 10:49:17
@article{701157,
  abstract     = {A variational optimization of the second-order density matrix under the P-, Q-, and G-conditions was carried out for a set of diatomic 14-electron molecules, including N-2, O-2(2+), NO+, CO, and CN-. The dissociation of these molecules is studied by analyzing several chemical properties (dipole moments, population analysis, and bond indices) up to the dissociation limit (10 and 20 A degrees). Serious chemical flaws are observed for the heteronuclear diatomics in the dissociation limit. A careful examination of the chemical properties reveals that the origin of the dissociation problem lies in the flawed description of fractionally occupied species under the P-, Q-, and G-conditions. A novel constraint is introduced that imposes the correct dissociation and enforces size consistency. The effect of this constraint is illustrated with calculations on NO+, CO, CN-, N-2, and O-2(2+).},
  articleno    = {114112},
  author       = {van Aggelen, Helen and Verstichel, Brecht and Bultinck, Patrick and Van Neck, Dimitri and Ayers, Paul W and Cooper, David L},
  issn         = {0021-9606},
  journal      = {JOURNAL OF CHEMICAL PHYSICS},
  keyword      = {dissociation energies,carbon compounds,molecular moments,negative ions,nitrogen,nitrogen compounds,positive ions,oxygen,variational techniques,potential energy surfaces,FUNCTIONAL THEORY,BOND ORDER,VALENCE,SYSTEMS},
  language     = {eng},
  number       = {11},
  pages        = {10},
  title        = {Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series},
  url          = {http://dx.doi.org/10.1063/1.3354910},
  volume       = {132},
  year         = {2010},
}

Chicago
van Aggelen, Helen, Brecht Verstichel, Patrick Bultinck, Dimitri Van Neck, Paul W Ayers, and David L Cooper. 2010. “Chemical Verification of Variational Second-order Density Matrix Based Potential Energy Surfaces for the N-2 Isoelectronic Series.” Journal of Chemical Physics 132 (11).
APA
van Aggelen, H., Verstichel, B., Bultinck, P., Van Neck, D., Ayers, P. W., & Cooper, D. L. (2010). Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series. JOURNAL OF CHEMICAL PHYSICS, 132(11).
Vancouver
1.
van Aggelen H, Verstichel B, Bultinck P, Van Neck D, Ayers PW, Cooper DL. Chemical verification of variational second-order density matrix based potential energy surfaces for the N-2 isoelectronic series. JOURNAL OF CHEMICAL PHYSICS. 2010;132(11).
MLA
van Aggelen, Helen, Brecht Verstichel, Patrick Bultinck, et al. “Chemical Verification of Variational Second-order Density Matrix Based Potential Energy Surfaces for the N-2 Isoelectronic Series.” JOURNAL OF CHEMICAL PHYSICS 132.11 (2010): n. pag. Print.