Relativistic Time-Dependent Density Functional Theory and Excited States Calculations  for the Zinc Dimer

Kullie, Ossama

doi:10.1155/2012/361947

Cited by 2 publications

(1 citation statement)

References 95 publications

(129 reference statements)

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“…[17][18][19] However, if accurate values of spectroscopic constants are wanted, one would better use iterative method instead of perturbation method to treat spin-orbit coupling. In fact, Kullie has already used a relativistic four-component Dirac-Coulomb Hamiltonian with spin-orbit coupling in the framework of time-dependent density functional theory and linear response approximation to calculate the electronic state of Zn2 20 and Cd2. 21 However, it is widely known that the results of spectroscopic constants are very dependent of the choice of functional.…”

Section: Introductionmentioning

confidence: 99%

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling

Tu¹,

陕西师范大学化学化工学院²,

Wang³

2015

Acta Physico-Chimica Sinica

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The structures and spectroscopic constants of Zn2 and Cd2 were studied using the coupled-cluster theory with spin-orbit coupling based on the two-component relativistic effective core potential and matched basis sets aug-cc-pvnz-pp (n=Q, 5), combining complete basis set extrapolation of the electronic correlation energy and fourth-order polynomial fitting technique. Spin-orbit coupling was included in the post-Hartree-Fock procedure, i.e., in the coupled-cluster iteration, to obtain more reasonable results, although the spin-orbit coupling effect observed in Zn2 and Cd2 is not visible as it is in Hg2. Our theoretical results agree well with the latest experimental values and other groups' theoretical results, and will be helpful in understanding the spectral characteristics of these two dimers.

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Section: Introductionmentioning

confidence: 99%

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn2 and Cd2 with Spin-Orbit Coupling

Tu¹,

陕西师范大学化学化工学院²,

Wang³

2015

Acta Physico-Chimica Sinica

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A relativistic time-dependent density functional study of the excited states of the mercury dimer

Kullie

2014

The Journal of Chemical Physics

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In previous works on Zn2 and Cd2 dimers we found that the long-range corrected CAMB3LYP gives better results than other density functional approximations for the excited states, especially in the asymptotic region. In this paper, we use it to present a time-dependent density functional (TDDFT) study for the ground-state as well as the excited states corresponding to the (6s(2) + 6s6p), (6s(2) + 6s7s), and (6s(2) + 6s7p) atomic asymptotes for the mercury dimer Hg2. We analyze its spectrum obtained from all-electron calculations performed with the relativistic Dirac-Coulomb and relativistic spinfree Hamiltonian as implemented in DIRAC-PACKAGE. A comparison with the literature is given as far as available. Our result is excellent for the most of the lower excited states and very encouraging for the higher excited states, it shows generally good agreements with experimental results and outperforms other theoretical results. This enables us to give a detailed analysis of the spectrum of the Hg2 including a comparative analysis with the lighter dimers of the group 12, Cd2, and Zn2, especially for the relativistic effects, the spin-orbit interaction, and the performance of CAMB3LYP and is enlightened for similar systems. The result shows, as expected, that spinfree Hamiltonian is less efficient than Dirac-Coulomb Hamiltonian for systems containing heavy elements such as Hg2.

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Relativistic Time-Dependent Density Functional Theory and Excited States Calculations for the Zinc Dimer

Cited by 2 publications

References 95 publications

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn<sub>2</sub> and Cd<sub>2</sub> with Spin-Orbit Coupling

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn<sub>2</sub> and Cd<sub>2</sub> with Spin-Orbit Coupling

A relativistic time-dependent density functional study of the excited states of the mercury dimer

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