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Relativistic quantum chemistry
About: Relativistic quantum chemistry is a research topic. Over the lifetime, 5455 publications have been published within this topic receiving 166985 citations.
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TL;DR: In this paper, the effect of spin-orbit coupling on properties of closed shell molecules was calculated using the zero-order regular approximation to the Dirac equation. But the results were obtained using density functionals including density gradient corrections, and close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.
Abstract: In this paper we will calculate the effect of spin–orbit coupling on properties of closed shell molecules, using the zero‐order regular approximation to the Dirac equation. Results are obtained using density functionals including density gradient corrections. Close agreement with experiment is obtained for the calculated molecular properties of a number of heavy element diatomic molecules.
1,400 citations
1,170 citations
TL;DR: In this article, a basis set of the atomic natural orbital (ANO) type was developed for the main group and rare gas atoms, which was obtained from the average density matrix of the ground and lowest excited states of the atom, the positive and negative ions, and the dimer at its equilibrium geometry.
Abstract: New basis sets of the atomic natural orbital (ANO) type have been developed for the main group and rare gas atoms. The ANO's have been obtained from the average density matrix of the ground and lowest excited states of the atom, the positive and negative ions, and the dimer at its equilibrium geometry. Scalar relativistic effects are included through the use of a Douglas−Kroll Hamiltonian. Multiconfigurational wave functions have been used with dynamic correlation included using second-order perturbation theory (CASSCF/CASPT2). The basis sets are applied in calculations of ionization energies, electron affinities, and excitation energies for all atoms and the ground-state potentials for the dimers. These calculations include spin−orbit coupling using the RASSCF State Interaction (RASSI-SO) method. The spin−orbit splitting for the lowest atomic term is reproduced with an accuracy of better than 0.05 eV, except for row 5, where it is 0.15 eV. Ionization energies and electron affinities have an accuracy bett...
1,128 citations
TL;DR: In this article, the relativistic effects are defined as the difference between the case of a finite speed of light as in the world we live in and of an infinite speed of time as assumed by most theoretical chemistry.
Abstract: Relativistic effects are defined as the difference between the case of a finite speed of light as in the world we live in and of an infinite speed of light as assumed by most theoretical chemistry. Ways in which these relativistic effects can be used to explain some of the most conspicuous anomalies in the latter half of the periodic table comprise this article. These relativistic effects are found to be particularly strong around gold in the table. (BLM)
945 citations