Calculation of ground- and excited-state potential energy curves for the Hg2 molecule in a pseudopotential approach

Czuchaj, E.; Rebentrost, F.; Stoll, Hermann; Preuß, H.

doi:10.1016/s0301-0104(96)00305-9

Cited by 42 publications

(66 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These theoretical results were examined by Koperski [3] who constructed experimental potential energy curves for excited D1 u , E1 u , F0 þ u , and G0 þ u states of Hg 2 through combining ro-vibrational spectra over a broad range of internuclear separations. It was thus concluded that the potential curves by Czuchaj et al [19] are in closest agreement with the experimental data [3].…”

Section: Introductionsupporting

confidence: 62%

“…We adopt the nonrelativistic dimer potential energy curves E( 2S+1 K;r ij ) for the ground state (X 1 R g ) and excited states ( 3 R g , 3 R u , 3 P g , 3 P u , 1 R g , 1 R u , 1 P g , and 1 P u ) computed with the SCF and MRCI schemes by Czuchaj et al [19], which are available in the tabulated forms for the range 3.50 6 r ij /a B 6 14.00.…”

Section: The Dim Formalismmentioning

confidence: 99%

“…Czuchaj et al [19] performed self-consistent-field (SCF) and multi-reference configuration-interaction (MRCI) calculations of potential energy curves for Hg 2 that dissociate to Hg( 1 S 0 ) + Hg(6 3 P, 6 1 P, 7 1 S, 7 3 S, 7 1 P, 7 3 P) asymptotes, where the electrons apart from the two outermost electrons were treated with the pseudopotentials. Analogous calculations were carried out by Balasubramanian et al [20] on the basis of the relativistic complete active space multi-configuration self-consistent-field calculations with the outer 12 valence electrons being treated explicitly.…”

Section: Introductionmentioning

confidence: 99%

“…In this paper, we calculate potential energy surfaces for excited states of Hg 3 with the DIM formalism by using the ab initio diatomic potential curves by Czuchaj et al [19]. Spin-orbit interactions are treated through superposition of individual atomic contributions.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Theoretical potential energy surfaces for excited mercury trimers

Kitamura

2006

Chemical Physics

View full text Add to dashboard Cite

Section: Introductionsupporting

confidence: 62%

Section: The Dim Formalismmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical potential energy surfaces for excited mercury trimers

Kitamura

2006

Chemical Physics

View full text Add to dashboard Cite

“…The ground state is studied at ACPTF (averaged coupled pair functional, CCSD(T) and CASPT2 (complete active space second-order perturbation theory) level, and the excited states are studied at MR-ACPF (multireference ACPF) and CASPT2 level. Czuchaj et al [18][19][20] performed their computations for Zn 2 (later for Cd 2 and Hg 2 ) using (NR) pseudopotential approach and MRCI (multireference configuration interaction), and the spin-orbit coupling was taken only approximately.…”

Section: Introductionmentioning

confidence: 99%

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

Kullie

2012

Journal of Atomic, Molecular, and Optical Physics

View full text Add to dashboard Cite

I present a time-dependent density functional study of the 20 low-lying excited states as well the ground states of the zinc dimer Zn 2 , analyze its spectrum obtained from all electrons calculations performed using time-depended density functional with a relativistic 4-component and relativistic spin-free Hamiltonian as implemented in Dirac-Package, and show a comparison of the results obtained from different well-known and newly developed density functional approximations, a comparison with the literature and experimental values as far as available. The results are very encouraging, especially for the lowest excited states of this dimer. However, the results show that long-range corrected functionals such as CAMB3LYP gives the correct asymptotic behavior for the higher states, and for which the best result is obtained. A comparable result is obtained from PBE0 functional. Spin-free Hamiltonian is shown to be very efficient for relativistic systems such as Zn 2 .

show abstract

Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low‐density viscosity simulations of Hg:Xe mixture

et al. 2010

View full text Add to dashboard Cite

The comparison of coupled cluster with single and double excitations and with perturbative correction of triple excitations [CCSD(T)] ground state potential curves of mercury with rare gases (RG): HgHe and HgXe, at several levels of theory is presented. The scalar relativistic (REL) effects and spin-orbit coupling effects in the ground state potential curves of these weakly bounded dimers are considered. The CCSD(T) ground state potential curves at the level of the Dirac-Coulomb Hamiltonian (DCH) are compared with CCSD(T) curves at the level of 4-component spin-free modified DCH, the scalar 2nd order Douglas-Kroll-Hess (DKH2) and the nonrelativistic (NR-LL) (Lévy-Leblond) Hamiltonian. In addition, London-Drude formula and SCF interaction energy curves are employed in the analysis of different contributions of REL effects in dissociation energies of HgRG and Hg(2) dimers. Moreover, the large anharmonicity of the HgHe ground state potential curve is highlighted. The computationally less demanding scalar DKH2 Hamiltonian is employed to calculate the HgXe, Hg(2) , and Xe(2) all electron CCSD(T) ground state potential curves in highly augmented quadruple zeta basis sets. These potential curves are used to simulate the shear viscosity of mercury, xenon, and mercury-xenon (Hg:Xe) mixture.

show abstract

Calculation of ground- and excited-state potential energy curves for the Hg2 molecule in a pseudopotential approach

Cited by 42 publications

References 39 publications

Theoretical potential energy surfaces for excited mercury trimers

Theoretical potential energy surfaces for excited mercury trimers

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

Relativistic effects in HgHe and HgXe CCSD(T) ground state potential curves. Low‐density viscosity simulations of Hg:Xe mixture

Contact Info

Product

Resources

About