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Infinite-order two-component theory for relativistic quantum chemistry
A method for the iterative algebraic generation of the numerically accurate two-component Hamiltonian for the use in relativistic quantum chemistry is presented. The separation of the electronic and… Expand
Convergence of experiment and theory on the pure vibrational spectrum of HeH(+).
- M. Stanke, D. Kędziera, M. Molski, S. Bubin, M. Barysz, L. Adamowicz
- Physics, Medicine
- Physical review letters
- 14 June 2006
Very accurate quantum mechanical calculations of the pure vibrational spectrum of the molecular ion are reported and compared with newly obtained pure vibrational transitions extracted from the… Expand
Two-component methods of relativistic quantum chemistry: from the Douglas–Kroll approximation to the exact two-component formalism
Abstract The two-component methods of relativistic quantum chemistry based on the Foldy–Wouthuysen (FW) transformations of the Dirac hamiltonian are reviewed. Following the strategy designed by… Expand
NONSINGULAR TWO/ONE-COMPONENT RELATIVISTIC HAMILTONIANS ACCURATE THROUGH ARBITRARY HIGH ORDER IN ALPHA 2
A series of nonsingular two-component relativistic Hamiltonians is derived from the Dirac Hamiltonian by first performing the free-particle Foldy–Wouthuysen transformation and then a… Expand
Relativistic methods for chemists
1. An Introduction to Relativistic Quantum Chemistry (W.H. Eugen Schwarz).- 2. Relativistic Effects and the Chemistry of the Heavier Main Group Elements (John S. Thayer).- 3. Why do we Need… Expand
Non-iterative approach to the infinite-order two-component (IOTC) relativistic theory and the non-symmetric algebraic Riccati equation
The formal framework of the recently developed infinite-order two-component (IOTC) method of relativistic quantum chemistry is analysed. The former iterative scheme of the IOTC approach is replaced… Expand
Two-component relativistic methods for the heaviest elements.
Different generalized Douglas-Kroll transformed Hamiltonians (DKn, n=1, 2,...,5) proposed recently by Hess et al. are investigated with respect to their performance in calculations of the spin-orbit… Expand
Strong chemical bonds to gold. High level correlated relativistic results for diatomic AuBe+, AuC+, AuMg+, and AuSi+
Abstract Calculations are reported for the singlet ground states of the four, experimentally unknown, title species. Relativistic effects are treated at the quasirelativistic Douglas–Kroll level.… Expand
Recovering four-component solutions by the inverse transformation of the infinite-order two-component wave functions.
The two-component Hamiltonian of the infinite-order two-component (IOTC) theory is obtained by a unitary block-diagonalizing transformation of the Dirac-Hamiltonian. Once the IOTC spin orbitals are… Expand
Expectation values of operators in approximate two-component relativistic theories
Abstract. Two methods for the evaluation of expectation values with approximate two-component relativistic functions are analysed. The first of them is based on the change of picture for the operator… Expand