Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

Kraka, Elfi; Cremer, Dieter

doi:10.3390/ijms9060926

Cited by 8 publications

(4 citation statements)

References 60 publications

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“…32 In the second case, alkali atoms are more electropositive than Hg and no charge transfer should be expected from Hg to the alkali metal, these compounds being described as orbital-driven van der Waals complexes. 41 One of the most complete analysis of the bonding of HgX derivatives was reported in 2008 by Cremer et al , 42 where X covers a large variety of electron-withdrawing and electron-donating functional groups. The fact that in the ground state Zn, Cd and Hg have a full n s 2 valence electron configuration, also explains why their dimers are very weakly bound.…”

Section: Bonding Features Of CD Hg and Pb Containing Systemsmentioning

confidence: 99%

Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?

Pérez-Barcia

Montero‐Campillo

Lamsabhi

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Bonding Features Of CD Hg and Pb Containing Systemsmentioning

confidence: 99%

Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?

Pérez-Barcia

Montero‐Campillo

Lamsabhi

et al. 2022

Phys. Chem. Chem. Phys.

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“…2), because the partial occupation of bonding orbits may enhance the paramagnetism. The existence of the Hg 4 units in liquid Hg-alkali alloys has been quite recently speculated in the quantum mechanical computational study, 24) though the calculation has been performed not for the condensed phase but for the Hg-alkali diatomics.…”

Section: Discussionmentioning

confidence: 99%

The Variation of Absorption Edges of X-Rays for Liquid Hg-Rb Alloys

Itami

Mizuno

2008

Mater. Trans.

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The L I and L III edges of Hg and the K edge of Rb in liquid Hg-Rb alloys were measured by the absorption spectroscopy of X-rays. On increasing the Rb concentration, the absorption edges of Hg show an opposite behavior each other, the decrease of L I and the increase of L III compared with the case of pure liquid Hg. This difference was discussed from the polyanion formation of Hg atoms on alloying. With the increase of alkali concentration, the p like state or polyanion seems to be situated on the lower energy side than that of s band. The electronic structure of this polyanion was discussed based on a simple LCAO analysis. Such an existence of polyanions may be responsible to the curious phenomena of liquid Hg-alkali alloys, the maximum of the electrical resistivity at 60 at% alkali and the positively enhanced tendency in the intermediate alkali concentration range of the magnetic susceptibility in the overall negative deviation.

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“…3−7 Dyall's pioneering work 3,5 triggered related developments such as, for example, the work by Filatov and others. 6,8,9 Systematic applications of NESC were carried out by Cremer and co-workers, 10,11 Kraka and Cremer, 12 and Filatov and co-workers. 13−17 NESC was also, directly or indirectly, relevant for the development work on the infinite order Douglas−Kroll−Hess (IODKH) method, 18−21 the matrix driven formulation of the infinite order two-component (IOTC) method, 22−24 the X2C method, 25−27 or the calculation of relativistically corrected molecular properties.…”

Section: Introductionmentioning

confidence: 99%

Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method

Zou

Filatov

Cremer

2012

J. Chem. Theory Comput.

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124

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Analytical second derivatives for the normalized elimination of the small component (NESC) method are derived for the first time and implemented for the routine calculation of NESC vibrational frequencies and other second order molecular properties using the scalar relativistic form of NESC. Using response theory, the second derivatives of the transformation matrix U connecting the large and the pseudolarge components of the relativistic wave function are correctly derived. The 24 derivative terms involving the NESC Hamiltonian and the NESC renormalization matrix are individually tested, and their contributions to the energy Hessian are calculated. The influence of a finite nucleus model and that of the picture change is determined. Different ways of speeding up the calculation of the NESC second derivatives are tested. It is shown that second order properties can routinely be calculated in combination with Hartree-Fock, density functional theory, Moller-Plesset perturbation theory, and any other electron correlation corrected quantum chemical method provided analytic second derivatives are available in the nonrelativistic case. The general applicability of the analytic NESC Hessian is demonstrated by benchmark calculations for NESC/DFT calculations involving up to 1500 basis functions.

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Bonding in Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes

Abstract: Abstract:The bonding situation in mercury-alkali diatomics HgA (

Cited by 8 publications

References 60 publications

Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?

Open questions on toxic heavy metals Cd, Hg and Pb binding small components of DNA and nucleobases. Are there any predictable trends?

The Variation of Absorption Edges of X-Rays for Liquid Hg-Rb Alloys

Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method

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