Spectroscopic properties of Zn2, ZnHe, ZnNe and ZnAr van der Waals molecules: A CCSD(T) study

Bera, N. C.; Das, Abhijit K.

doi:10.1016/j.cplett.2007.02.010

Cited by 13 publications

(6 citation statements)

References 26 publications

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“…We assumed that the anionic systems obey the same L-J (12, 6) potential as that of neutral. Our method is very successful in reproducing the spectroscopic constants that have small values [17]. It should be mentioned here that for the Morse potential (U M ), it is very easy to express the derivative of the potential as a function potential U M .…”

Section: Methodsmentioning

confidence: 97%

“…The detail of the method can be found in our recent papers [16,17]. The expression for the net attractive force (in Newton) between the two interacting atoms is…”

Section: Methodsmentioning

confidence: 99%

“…These molecules are weakly bound as their dissociation energies have been calculated to be very low. The spectroscopic constants, the net attractive force (F) between the two interacting atoms and the distance (R N ) at which the net attractive force is greatest have been calculated using our method [16,17] developed recently for the weakly bound diatomic molecule in Lennard-Jones (L-J) potential. The L-J potential is composed of a short-range repulsive term arising from the overlap of closed-shell orbitals and the long-range attractive contribution with a radial dependence.…”

Section: Methodsmentioning

confidence: 99%

“…In this communication we have studied the structural properties of HeI, NeI, ArI and their anions using our method [16,17] developed recently for the weakly bound molecules in the Lennard-Jones potential. The spectroscopic constants, the net attractive force between two interacting atomic systems and the distance at which the net attractive force is greatest have been calculated for both neutral and anionic systems and their relative stability has been analyzed.…”

Section: Introductionmentioning

confidence: 99%

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Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

2011

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Structural properties, spectroscopic constants and the interaction between rare-gas atom and open and closed-shell iodine atom of weakly bound van der Waals molecules have been studied in details using CCSD(T) method. The Lennard-Jones potential is used to study the interaction and spectroscopic constants of the neutral and anionic systems. The spectroscopic constants and the interacting force between the two atoms of RgI and RgI -(Rg = He, Ne and Ar) have been calculated using our method developed recently for the weakly bound molecule in Lennard-Jones potential. The results have been compared with the theoretical and experimental data wherever available. Most of the spectroscopic constants are first reported.

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Section: Methodsmentioning

confidence: 97%

“…The detail of the method can be found in our recent papers [16,17]. The expression for the net attractive force (in Newton) between the two interacting atoms is…”

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

2011

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“…10 Theoretically, statement such as"the full consistency with spectroscopic constants coming from experiment has been given up because of the computational demands"appeared in a relativistic calculation paper. 11 In recent three years, we find"accurate potential energy curves"calculated with relativistic effects, which considerably narrowed the gaps between theory and experiment, 12 but the discrepancies still remain. It is worthy to mention that Li et al 10 provided the latest theoretical results, but their results relied on potential functional with many parameters.…”

Section: Introductionmentioning

confidence: 97%

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn<sub>2</sub> and Cd<sub>2</sub> 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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On relativistic effects in ground state potential curves of Zn₂, Cd₂, and Hg₂ dimers. A CCSD(T) study

Bučinský¹,

Biskupič²,

Ilčin³

et al. 2008

J Comput Chem

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The ground state potential curves of the Zn2, Cd2, and Hg2 dimers calculated at different levels of theory are presented and compared with each other as well as with experimental and other theoretical studies. The calculations at the level of Dirac-Coulomb Hamiltonian (DCH), 4-component spin-free Hamiltonian, nonrelativistic Lévy-Leblond Hamiltonian and at the level of simple Coulombic correction to DCH are presented. The potential curves are calculated in an all-electron supermolecular approach including the correction to basis set superposition error (BSSE). Electron correlation is treated at the coupled cluster level including single and double excitations and noniterative triple corrections, CCSD(T). In addition, simulations of the temperature dependence of dynamic viscosities in the low-density limit using the obtained ground state potential curves are presented.

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Spectroscopic properties of Zn2, ZnHe, ZnNe and ZnAr van der Waals molecules: A CCSD(T) study

Cited by 13 publications

References 26 publications

Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

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

On relativistic effects in ground state potential curves of Zn₂, Cd₂, and Hg₂ dimers. A CCSD(T) study

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Spectroscopic properties of Zn2, ZnHe, ZnNe and ZnAr van der Waals molecules: A CCSD(T) study

Cited by 13 publications

References 26 publications

Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

Coupled cluster study of structural properties of RgI and RgI− (Rg = He, Ne, Ar) weakly bound molecules

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

On relativistic effects in ground state potential curves of Zn2, Cd2, and Hg2 dimers. A CCSD(T) study

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On relativistic effects in ground state potential curves of Zn₂, Cd₂, and Hg₂ dimers. A CCSD(T) study