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Crossed beam reaction of the cyanogen radical, CN(X 2 Sigma+), with acetylene, C2H2(X 1 Sigma<sub>g</sub><sup>+</sup>): Observation of cyanoacetylene, HCCCN(X 1 Sigma+)
The chemical dynamics to cyanoacetylene, HCCCN(X 1+), formation via the neutral–neutral reaction of cyanogen, CN(X 2+), with acetylene, C2H2(X 1g+" align="middle"/>), is investigated in a crossed...
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The molecular electric dipole and quadrupole moments of HF have been calculated in Møller–Plesset perturbation theory through 20th order. From comparison with full configuration interactio...

The relativistic Dirac–Coulomb–Fock effect on atomization energies

J. Chem. Phys. 110, 7123 (1999); doi:10.1063/1.478615

Issue Date: 15 April 1999

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Gary S. Kedziora, John A. Pople, Vitaly A. Rassolov, and Mark A. Ratner
Department of Chemistry, Northwestern University, Evanston, Illinois 60208

Paul C. Redfern and Larry A. Curtiss
Chemistry and Materials Science Divisions, Argonne National Laboratory, Argonne, Illinois 60439
We have used a second-order perturbation treatment of the Dirac–Coulomb–Hartree–Fock method to estimate relativistic contributions to energies in the G2/97 test set. The one-electron relativistic effect on atomization energies of molecules containing first- and second-row atoms nearly always reduces binding. When the relativistic corrections are included in G3 theory and assessed on the G2/97 test set, there is little change in overall performance. ©1999 American Institute of Physics.
History: Received 10 December 1998; accepted 10 February 1999
Permalink: http://link.aip.org/link/?JCPSA6/110/7123/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.30.Jv
    Electronic structure of atoms, molecules and their ions: theory Corrections to electronic structure Relativistic and quantum electrodynamic effects in atoms and molecules
  • 33.15.Fm
    Molecular properties and interactions with photons Properties of molecules and molecular ions Bond strengths, dissociation energies
  • 31.15.Ne
    Electronic structure of atoms, molecules and their ions: theory Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Self-consistent-field methods
  • YEAR: 1999

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ISSN:
0021-9606 (print)   1089-7690 (online)
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REFERENCES (22)
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