An attempt on the calculation of relativistic potential energy curves: Noble gas difluorides

=Ab initio accurate all-electron relativistic molecular orbital Dirac-Fock self-consistent field calculations are reported for the linear symmetric XeF2 molecule at various intemuclear distances with our recently developed relativistic universal Gaussian basis set. The nonrelativistic limit Hartree-Fock calculations were also performed for XeF2 at various intemuclear distances. The relativistic correction to the electronic energy of XeF2 was calculated as --215 hartrees (-5850 eV) by using the Dirac-Fock method.The dominant magnetic part of the Breit interaction correction to the nonrelativistic intereledron Coulomb repulsion was included in our calculations by both the Dirac-Fock-Breit self-consistent field and perturbation methods. The calculated Breit correction is -6.5 hartrees (177 eV) for XeF2. The relativistic Dirac-Fock as well as the nonrelativistic HF wave functions predict XeF2 to be unbound, due to neglect of electron correlation effects. These effects were incorporated for XeF2 by using various ab initio post Hartree-Fock methods. The calculated dissociation energy obtained using the tm2(full) method with our extensive basis set of 313 primitive Gaussians that included d and f polarization functions on Xe and F is 2.77 eV, whereas the experimental dissociation energy is 2.78 eV. The calculated correlation energy is --2 hartrees (-54 eV) at the predicted intemuclear distance of 1.986 A, which is in excellent agreement with the experimental Xe-F distance of 1.979 8, in XeF2. In summary, electron correlation effects must be included in accurate ab initio calculations since it has

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Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF₂

Malli

Styszyński

Silva

1995

Int J of Quantum Chemistry

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Relativistically parameterized extended hückel calculations. IX. An iterative version with applications to some xenon, thorium and uranium compounds

Larsson

Pyykkö

1986

Chemical Physics

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High-pressure stabilization of argon fluorides

Kurzydłowski

Zaleski‐Ejgierd

2016

Phys. Chem. Chem. Phys.

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On account of the rapid development of noble gas chemistry in the past half-century both xenon and krypton compounds can now be isolated in macroscopic quantities. The same does not hold true for the next lighter group 18 element, argon, which forms only isolated molecules stable solely in low temperature matrices or supersonic jet streams. Here we present theoretical investigations into a new high-pressure reaction pathway, which enables synthesis of argon fluorides in bulk and at room temperature. Our hybrid DFT calculations (employing the HSE06 functional) indicate that above 60 GPa ArF2-containing molecular crystals can be obtained by a reaction between argon and molecular fluorine.

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An attempt on the calculation of relativistic potential energy curves: Noble gas difluorides

Cited by 3 publications

References 23 publications

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF₂

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF₂

Relativistically parameterized extended hückel calculations. IX. An iterative version with applications to some xenon, thorium and uranium compounds

High-pressure stabilization of argon fluorides

Contact Info

Product

Resources

About

An attempt on the calculation of relativistic potential energy curves: Noble gas difluorides

Cited by 3 publications

References 23 publications

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF2

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF2

Relativistically parameterized extended hückel calculations. IX. An iterative version with applications to some xenon, thorium and uranium compounds

High-pressure stabilization of argon fluorides

Contact Info

Product

Resources

About

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF₂

Ab initio calculations of relativistic and electron correlation effects in polyatomics using the universal Gaussian basis set: XeF₂