Accurate variational calculations of the ground 2P o(1s 22s 22p) and excited 2S(1s 22s2p 2) and 2P o(1s 22s 23p) states of singly ionized carbon atom

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C + ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians to represent the wave functions of the states. The optimization of the basis functions is performed with a procedure employing the analytic gradient of the energy with respect to the nonlinear parameters of the Gaussians. The calculations explicitly include the effects due to the finite nuclear mass. The calculated transition energies between the three states are compared to the experimentally derived values. Finally, we present expectation values of some small positive and negative powers of the interparticle distances and contact densities.

Original languageEnglish
Article number214104
JournalJournal of Chemical Physics
Volume135
Issue number21
DOIs
Publication statusPublished - Dec 7 2011
Externally publishedYes

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Carbon
Atoms
carbon
Wave functions
Excited states
atoms
wave functions
Ions
gradients
optimization
energy
Electrons
excitation
ions
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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abstract = "In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C + ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians to represent the wave functions of the states. The optimization of the basis functions is performed with a procedure employing the analytic gradient of the energy with respect to the nonlinear parameters of the Gaussians. The calculations explicitly include the effects due to the finite nuclear mass. The calculated transition energies between the three states are compared to the experimentally derived values. Finally, we present expectation values of some small positive and negative powers of the interparticle distances and contact densities.",
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T1 - Accurate variational calculations of the ground 2P o(1s 22s 22p) and excited 2S(1s 22s2p 2) and 2P o(1s 22s 23p) states of singly ionized carbon atom

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AU - Adamowicz, Ludwik

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N2 - In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C + ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians to represent the wave functions of the states. The optimization of the basis functions is performed with a procedure employing the analytic gradient of the energy with respect to the nonlinear parameters of the Gaussians. The calculations explicitly include the effects due to the finite nuclear mass. The calculated transition energies between the three states are compared to the experimentally derived values. Finally, we present expectation values of some small positive and negative powers of the interparticle distances and contact densities.

AB - In this article we report accurate nonrelativistic variational calculations of the ground and two excited states of C + ion. We employ extended and well optimized basis sets of all-electron explicitly correlated Gaussians to represent the wave functions of the states. The optimization of the basis functions is performed with a procedure employing the analytic gradient of the energy with respect to the nonlinear parameters of the Gaussians. The calculations explicitly include the effects due to the finite nuclear mass. The calculated transition energies between the three states are compared to the experimentally derived values. Finally, we present expectation values of some small positive and negative powers of the interparticle distances and contact densities.

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