Quantum Monte Carlo study of Be 2 and group 12 dimers M 2 (M = Zn, Cd, Hg)

Schautz, Friedemann; Flad, Heinz-Jürgen; Dolg, Michael

doi:10.1007/s002140050331

Cited by 93 publications

(59 citation statements)

References 16 publications

(24 reference statements)

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“…For Cd + , we employed the same basis set used in our previous study 27 on Cd· H 2 O and Cd 2+ ·H 2 O-this employs the ECP28MWB effective core potential, 25,28 augmented with a ͓11s10p8d5f4g͔ valence basis set.…”

Section: A Methodologymentioning

confidence: 99%

Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

Qing

Viehland

Lee

et al. 2006

The Journal of Chemical Physics

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High-level ab initio calculations have been performed on the Hg + · Rg and Cd + · Rg species, where Rgv Heu Rn. Potential-energy curves have been calculated over a wide range of internuclear separation, sampling the repulsive, equilibrium, and long-range regions. From these curves, rovibrational and spectroscopic constants were derived and compared to those available from previous studies. In addition, transport coefficients were calculated and compared to the available experimental data for the cases of Hg + in He, Ne, and Ar. There are two interesting features relating to the mobility results. One is the development of a "mobility minimum" for Hg + in the heavier rare gases-with weaker minima being found for Cd + ; a "rule of thumb" is presented for determining when mobility minima might appear. The second is that excellent agreement is found for the direct calculation of mobilities for Hg + in 22 Ne, and those obtained by scaling the 20 Ne mobilities. The latter result allows us to conclude that the mobilities of the various combinations of isotopes can be calculated from the results herein via a mass scaling.

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Section: A Methodologymentioning

confidence: 99%

Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

Qing

Viehland

Lee

et al. 2006

The Journal of Chemical Physics

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“…Correspondingly, the Be 2 dimer is a notorious case in quantum chemistry [42]. A DMC calculation using optimized single-determinant trial wave functions did not obtain binding [43]. Our QMC/UHF total energies are within ∼ 2 mE h of CCSD(T), and the resulting binding energy with the larger cc-pVTZ basis is 5.5(4) mE h , in good agreement with the CCSD(T) value of 6.1 mE h .…”

Section: All-electron Total Ground-state Energiesmentioning

confidence: 99%

Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

Al-Saidi

Zhang

Krakauer

2006

The Journal of Chemical Physics

168

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We extend the recently introduced phaseless auxiliary-field quantum Monte Carlo (QMC) approach to any single-particle basis, and apply it to molecular systems with Gaussian basis sets. QMC methods in general scale favorably with system size, as a low power. A QMC approach with auxiliary fields in principle allows an exact solution of the Schrödinger equation in the chosen basis. However, the well-known sign/phase problem causes the statistical noise to increase exponentially. The phaseless method controls this problem by constraining the paths in the auxiliary-field path integrals with an approximate phase condition that depends on a trial wave function. In the present calculations, the trial wave function is a single Slater determinant from a Hartree-Fock calculation. The calculated all-electron total energies show typical systematic errors of no more than a few milli-Hartrees compared to exact results. At equilibrium geometries in the molecules we studied, this accuracy is roughly comparable to that of coupled-cluster with single and double excitations and with non-iterative triples, CCSD(T). For stretched bonds in H2O, our method exhibits better overall accuracy and a more uniform behavior than CCSD(T).

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“…Los Alamos ECPs LANL2 LANL(10) K-Cu LANL-type basis sets: LANL (28) Rb-Ag LANL2DZ, LANL2TZ, LANL08 LANL (46) Cs-La LANL (60) Hf-Au LANL1 LANL(10) Na-Ar LANL (18) K-Zn LANL (28) Ga-Kr LANL (36) Rb-Cd LANL (46) In-Xe LANL (54) Cs-La LANL (68) Hf-Tl LANL (78) Pb, Bi DEF2-ECP ecp-28 Y-Cd ecp- 46 Hf-Hg ecp- 28 In-Sb ecp- 46 Tl-Bi ecp- 28 Te-Xe ecp- 46 Po-Rn ecp-28 Rb ecp- 46 Cs ecp-28 Sr ecp-46 Ba HAYWADT-ECP Na -Bi…”

Section: Stuttgart-dresden Ecpsmentioning

confidence: 99%

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Working Guide to Pumps and Pumping Stations

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Quantum Monte Carlo study of Be 2 and group 12 dimers M 2 (M = Zn, Cd, Hg)

Cited by 93 publications

References 16 publications

Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

Interaction potentials and spectroscopy of Hg+∙Rg and Cd+∙Rg and transport coefficients for Hg+ and Cd+ in Rg (RgHeRn)

Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis

Units and Conversion Factors

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