The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions

Ephraim Eliav; Uzi Kaldor; Bernd A. Hess

doi:10.1063/1.475740

The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions

Ephraim Eliav^*, Uzi Kaldor, Bernd A. Hess

^*Corresponding author for this work

School of Chemistry

University of Bonn

Research output: Contribution to journal › Article › peer-review

76 Scopus citations

Abstract

The relativistic coupled-cluster method starts from the Dirac-Coulomb-Breit Hamiltonian in its low-frequency approximation and includes correlation by Fock-space coupled-cluster with single and double excitations. One- and two-component approximations using the Douglas-Kroll transformation are also tested. Significant relativistic effects are found for CdH, with bond length contracting from 1.820 to 1.778 Å (experimental 1.781 Å) and binding energies decreasing from 0.87 to 0.70 eV (experimental 0.68 eV). The binding energy of the cation increases by 0.1 eV upon inclusion of relativity. The electron affinity of the molecule is 0.44 eV. The Douglas-Kroll values include nearly all the relativistic correction.

Original language	English
Pages (from-to)	3409-3415
Number of pages	7
Journal	Journal of Chemical Physics
Volume	108
Issue number	9
DOIs	https://doi.org/10.1063/1.475740
State	Published - 1 Mar 1998

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title = "The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions",

abstract = "The relativistic coupled-cluster method starts from the Dirac-Coulomb-Breit Hamiltonian in its low-frequency approximation and includes correlation by Fock-space coupled-cluster with single and double excitations. One- and two-component approximations using the Douglas-Kroll transformation are also tested. Significant relativistic effects are found for CdH, with bond length contracting from 1.820 to 1.778 {\AA} (experimental 1.781 {\AA}) and binding energies decreasing from 0.87 to 0.70 eV (experimental 0.68 eV). The binding energy of the cation increases by 0.1 eV upon inclusion of relativity. The electron affinity of the molecule is 0.44 eV. The Douglas-Kroll values include nearly all the relativistic correction.",

author = "Ephraim Eliav and Uzi Kaldor and Hess, {Bernd A.}",

note = "Funding Information: We thank Simon Johnston for helpful comments on the manuscript and the members of the Swinburne pulsar group (in particular W. van Straten) for assistance with observations. We are indebted to the Galactic plane multibeam survey team for the use of equipment built for that survey and for timing observations made on our behalf. This work was supported by an APA scholarship (R. E.) and ARC fellowships (M. B.) and grants.",

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N2 - The relativistic coupled-cluster method starts from the Dirac-Coulomb-Breit Hamiltonian in its low-frequency approximation and includes correlation by Fock-space coupled-cluster with single and double excitations. One- and two-component approximations using the Douglas-Kroll transformation are also tested. Significant relativistic effects are found for CdH, with bond length contracting from 1.820 to 1.778 Å (experimental 1.781 Å) and binding energies decreasing from 0.87 to 0.70 eV (experimental 0.68 eV). The binding energy of the cation increases by 0.1 eV upon inclusion of relativity. The electron affinity of the molecule is 0.44 eV. The Douglas-Kroll values include nearly all the relativistic correction.

AB - The relativistic coupled-cluster method starts from the Dirac-Coulomb-Breit Hamiltonian in its low-frequency approximation and includes correlation by Fock-space coupled-cluster with single and double excitations. One- and two-component approximations using the Douglas-Kroll transformation are also tested. Significant relativistic effects are found for CdH, with bond length contracting from 1.820 to 1.778 Å (experimental 1.781 Å) and binding energies decreasing from 0.87 to 0.70 eV (experimental 0.68 eV). The binding energy of the cation increases by 0.1 eV upon inclusion of relativity. The electron affinity of the molecule is 0.44 eV. The Douglas-Kroll values include nearly all the relativistic correction.

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The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions

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