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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 andExpand
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Convergence of experiment and theory on the pure vibrational spectrum of HeH(+).
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 theExpand
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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 byExpand
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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 aExpand
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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 NeedExpand
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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 replacedExpand
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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-orbitExpand
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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
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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 areExpand
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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 operatorExpand
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