un 1 99 8 Scalar - relativistic effects in solids in the framework of a Douglas – Kroll transformed Dirac – Coulomb Hamiltonian Norbert
نویسنده
چکیده
The Douglas–Kroll transformed Dirac–Coulomb Hamiltonian is used to describe scalar-relativistic effects in solids. A Hartree–Fock approximation with periodic boundary conditions makes it feasible to use methods originally developed for atoms and molecules to solve the corresponding equations for crystalline systems. The implementation is realized within the CRYSTAL program. Scalar-relativistic effects in silver compounds of FCC structure such as AgF, AgCl, AgBr and Ag are investigated for the molar formation energy, the lattice parameter, the isothermal bulk modulus and the pressure derivative. Typeset using REVTEX 1
منابع مشابه
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16–18 elements
A series of correlation consistent basis sets have been developed for the post-d group 16–18 elements in conjunction with small-core relativistic pseudopotentials of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. The outer-core (n21)spd shells are explicitly treated together with the nsp valence...
متن کاملSADDLE POINT VARIATIONAL METHOD FOR DIRAC CONFINEMENT
A saddle point variational (SPV ) method was applied to the Dirac equation as an example of a fully relativistic equation with both negative and positive energy solutions. The effect of the negative energy states was mitigated by maximizing the energy with respect to a relevant parameter while at the same time minimizing it with respect to another parameter in the wave function. The Cornell pot...
متن کاملPseudospin, Spin, and Coulomb Dirac-symmetries: Doublet Structure and Supersymmetric Patterns
The Dirac equation serves as the basis for the relativistic description of atoms, nuclei and hadrons. In atoms the relevant potentials felt by the electron are Coulombic vector potentials. A Dirac Hamiltonian with a Coulomb potential exhibits a finestructure spectrum with characteristic two-fold degeneracy. Relativistic mean fields in nuclei generated by meson exchanges , and quark confinement ...
متن کاملThe Smallest “Aurophilic Species”
The existence of the C2v symmetric closed-shell di[gold(I)]hydronium cation [Au2H] (1), is predicted. It is shown that 1 is the smallest possible molecular species containing aurophilic contacts. Equilibrium structural parameters, vibrational frequencies and formation energies of 1 from Au+ and AuH, have been calculated, employing a series of highly correlated but available standard relativisti...
متن کاملFully Relativistic ab initio Dirac-Coulomb Calculations
For accurate calculations of the electronic structures of the heaviest elements and their compounds, where relativistic effects are of paramount importance, the usage of fully relativistic quantum chemical methods within 4component approximation is highly desirable. Such a usage encountered until recently difficulties for many electron systems with respect to the treatment of the electron corre...
متن کامل