Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

Sepp, W.‐D.; Kolb, D.; Sengler, Wolfhard; Hartung, H.; Fricke, B.

doi:10.1103/physreva.33.3679

Cited by 50 publications

(28 citation statements)

References 67 publications

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“…To this end, we have carried out an ab initio relativistic molecular calculation of the total molecule Bi(NO ) used in the measurements in [1]. The method used in this calculations is the Dirac-Fock-Slater (DFS) method developed and described in [16] and optimized in [17]. The diamagnetic shielding factor of the molecule is obtained from the Lamb formula [18] " e 3mc »(0) .…”

mentioning

confidence: 99%

The magnetic moment of 209Bi

Baştuğ

Fricke

Finkbeiner

et al. 1996

Z Phys D - Atoms, Molecules and Clusters

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confidence: 99%

The magnetic moment of 209Bi

Baştuğ

Fricke

Finkbeiner

et al. 1996

Z Phys D - Atoms, Molecules and Clusters

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“…During the last few years we developed a fully ab initio DIRAC-Foc~:-SLATEa (DFS) molecular code [1] which is able to provide energy eigenvalues and matrix elements between single particle levels. Using this input we are now able to perform coupled channel calculations.…”

Section: Pacs: 3410 +Xmentioning

confidence: 99%

Inclusive probabilities for the scattering system 16 MeV-S16+ on Ar

Kürpick

Sepp

Fricke

1991

Z Phys D - Atoms, Molecules and Clusters

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We performed ab initio calculations of many particle inclusive probabilities for the scattering system 16 MeV-S 16+ on Ar. The solution of the time-dependent DIRA¢-FOCg-SLATER-equation is achieved via a set of coupled-channel equations with energy eigenvalues and matrix elements which are given by static SCF molecular many electron calculations. PACS: 34.10. +xDuring the last few years we developed a fully ab initio DIRAC-Foc~:-SLATEa (DFS) molecular code [1] which is able to provide energy eigenvalues and matrix elements between single particle levels. Using this input we are now able to perform coupled channel calculations. Knowing the transition amplitudes between the channels one is able to calculate inclusive probabilities [2,3] for many electron transfer and excitation in many electron collision systems. Such a calculation is equivalent to the solution of the time dependent Dirac-Slater equation of the scattering problem with an adiabatic interaction potential. As a first example we have choosen the system 16 MeV-S 16+ on Ar [4]. The experiment was carried out to answer the following questions: How large is the probability of finding:1. One electron in Ar ls and one electron in Sls ?(PsA) 2. Two electrons in Ar ls? (Pss) 3. Two electrons in S ls? (PAA) We performed a large number of setfconsistent static DF$ calculations of the quasi molecular system S 16+ -Ar at many internuclear distances to obtain the adiabatic energy eigenvalues as well as the d/dR and d/dw coupling-matrix elements with an occupation according to the asymptotic occupation of the separated atoms in the incoming channel. This leads to the correlation diagram presented in Fig. 1. Due to the high degree of ionization the lowest level of this system for large internuclear distances is the ls level of S although its Z value is smaller than the one for At.In the actual coupled-channel calculation we included the 20 lowest relatiVistic channels (8 non relativistic 411 41I

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“…The coefficients d To compute the various matrix elements in the case of diatomic molecules, Sepp et al [52] used Gauss-Laguerre and Gauss-Legendre integration schemes on a grid of points defined by the same variables as those of Eq. (87).…”

Section: Numerical Integrations With Linear Combinations Of Atomic Ormentioning

confidence: 99%

Computational approaches of relativistic models in quantum chemistry

Desclaux¹,

Dolbeault

Esteban

et al. 2003

Handbook of Numerical Analysis

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This chapter is a review of some methods used for the computation of relativistic atomic and molecular models based on the Dirac equation. In the linear case, we briefly describe finite basis set approaches, including ones that are generated numerically, perturbation theory and effective Hamiltonians procedures, direct variational methods based on nonlinear transformations, min-max formulations and constrained minimizations. In the atomic case, we describe the MCDF method and some ways to solve numerically the homogeneous and inhomogeneous Dirac-Fock equations. Finally, we describe also some numerical methods relevant to the case of molecules.

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Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

Cited by 50 publications

References 67 publications

The magnetic moment of 209Bi

The magnetic moment of 209Bi

Inclusive probabilities for the scattering system 16 MeV-S16+ on Ar

Computational approaches of relativistic models in quantum chemistry

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