Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order.
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The quadrupole moment of the Sb nucleus from molecular microwave data and calculated relativistic electric-field gradients.Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold CationElectronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M = Y, La, and Lu).Mass-analyzed threshold ionization of an excited state of lanthanum dioxide.Gradients for two-component quasirelativistic methods. Application to dihalogenides of element 116.Investigation of spectroscopic properties and spin-orbit splitting in the XΠ² and AΠ² electronic states of the SO ⁺cationSpectroscopic and theoretical studies of ThCl and ThCl.A velocity map imaging study of the photodissociation of the methyl iodide cation.Calculations of atomic magnetic nuclear shielding constants based on the two-component normalized elimination of the small component method.Gadolinium cation (Gd+) reaction with O2: Potential energy surface mapped experimentally and with theory.Ab initio quantum-chemical computations of the electronic states in HgBr2 and IBr: Molecules of interest on the Earth's atmosphere.Ab initio potential energy surface and vibration-rotation energy levels of beryllium monohydroxide.Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH+ and BeH-.The predicted spectrum of the hypermetallic molecule MgOMg.Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks.Accurate theoretical study on 18 Λ-S and 50 Ω states of CS in the gas phase: potential energy curves, spectroscopic parameters, and spin-orbit coupling.Accurate ab initio potential energy surface and vibration-rotation energy levels of hydrogen peroxide.Large-scale Dirac-Fock-Breit method using density fitting and 2-spinor basis functions.Ab initio potential energy surface and vibration-rotation energy levels of lithium monohydroxide.Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation.Spectroscopic and thermochemical properties of the c-C6H7 radical: a high-level theoretical study.Study of RgS- and RgS (Rg = Ne, Ar, and Kr) via slow photoelectron velocity-map imaging spectroscopy and ab initio calculations.An efficient implementation of two-component relativistic exact-decoupling methods for large molecules.C-H Bond Activation by Early Transition Metal Carbide Cluster Anion MoC3 (-).Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory.The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species.Halogen bonding properties of 4-iodopyrazole and 4-bromopyrazole explored by rotational spectroscopy and ab initio calculations.Accurate experimental and theoretical enthalpies of association of TiCl4 with typical Lewis bases used in heterogeneous Ziegler-Natta catalysis.Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study.Ab initio potential energy surface and vibration-rotation energy levels of sulfur dioxide.Definitive thermochemistry and kinetics of the interconversions among conformers of n-butane and n-pentane.Guided ion beam and theoretical studies of the bond energy of SmS.Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr.Slice imaging of the UV photodissociation of CH2BrCl from the maximum of the first absorption band.A CASSCF/CASPT2 investigation on electron detachments from ScSi n- (n = 4-6) clusters.Taming the low-lying electronic states of FeH.Relativistic effects at the Cu2O2 core - a density functional theory study.Potential Energy Surface Reconstruction and Lifetime Determination of Molecular Double-Core-Hole States in the Hard X-Ray Regime.Photodissociation dynamics of bromoiodomethane from the first and second absorption bands. A combined velocity map and slice imaging study.Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the Co(II)-NO bond.
P2860
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P2860
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas-Kroll-Hess transformation up to arbitrary order.
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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name
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@en
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@nl
type
label
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@en
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@nl
prefLabel
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@en
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@nl
P356
P1476
Exact decoupling of the Dirac ...... rmation up to arbitrary order.
@en
P2093
Alexander Wolf
P304
10945-10956
P356
10.1063/1.1818681
P407
P577
2004-12-01T00:00:00Z