Spectra and Electronic Structures of Free Actinide Atoms and Ions
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book
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January 2006 |
Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
https://doi.org/10.1002/wcms.82
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journal
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July 2011 |
Coupled cluster theory for high spin, open shell reference wave functions
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Measurement of the first ionization potential of lawrencium, element 103
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The Thermodynamic Properties of the f-Elements and Their Compounds. I. The Lanthanide and Actinide Metals
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Ab initio total atomization energies of small molecules — towards the basis set limit
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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr
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Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y–Pd
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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Use of Improved Orbitals for CCSD(T) Calculations for Predicting Heats of Formation of Group IV and Group VI Metal Oxide Monomers and Dimers and UCl 6
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Quantum electrodynamical corrections to the fine structure of helium
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All-Electron Scalar Relativistic Basis Sets for the Actinides
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An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
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An efficient internally contracted multiconfiguration–reference configuration interaction method
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November 1988 |
A new internally contracted multi-reference configuration interaction method
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August 2011 |
Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
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December 2005 |
An ab initio study of PuO2 and of PuN2
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September 2000 |
Configuration interaction calculations on the nitrogen molecule
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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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Transition energies of lanthanum, actinium, and eka-actinium (element 121)
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September 1998 |
Bond energies of ThO + and ThC + : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O 2 and CO
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An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
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New relativistic ANO basis sets for actinide atoms
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June 2005 |
Passing the one-billion limit in full configuration-interaction (FCI) calculations
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June 1990 |
Ionization Energies for the Actinide Mono- and Dioxides Series, from Th to Cm: Theory versus Experiment
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Density‐functional thermochemistry. III. The role of exact exchange
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All-electron Gaussian basis sets of double zeta quality for the actinides
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Exact two-component Hamiltonians revisited
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The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2
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On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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A theoretical study of the ground state and lowest excited states of PuO0/+/+2 and PuO20/+/+2
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Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf–Pt
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Controversy on the First Ionization Potential of PuO 2 (Nearly) Settled by New Experimental Evidence
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Relativistic Gaussian basis sets for the elements K - Uuo
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January 2001 |
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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PSEUDOPOTENTIAL STUDIES ON THE ELECTRONIC STRUCTURE OF LANTHANUM MONOHALIDES LaF , LaCl , LaBr , AND LaI
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Gas-Phase Oxidation Reactions of Neptunium and Plutonium Ions Investigated via Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
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General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms
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April 1987 |
The Thermodynamic Properties of the f -Elements and their Compounds. Part 2. The Lanthanide and Actinide Oxides
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Composite thermochemistry of gas phase U(VI)-containing molecules
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Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
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December 2013 |
An exact separation of the spin‐free and spin‐dependent terms of the Dirac–Coulomb–Breit Hamiltonian
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Correlation consistent basis sets for actinides. I. The Th and U atoms
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February 2015 |
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
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January 2004 |
Quantum Chemical Calculations and Experimental Investigations of Molecular Actinide Oxides
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Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
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A fifth-order perturbation comparison of electron correlation theories
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May 1989 |
Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations
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March 2003 |
A diagnostic for determining the quality of single-reference electron correlation methods
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Reliable Potential Energy Surfaces for the Reactions of H 2 O with ThO 2 , PaO 2 + , UO 2 2+ , and UO 2 +
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The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
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Multireference configuration interaction calculations of the first six ionization potentials of the uranium atom
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Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
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Mass Spectrometric Measurement Of the Ionization Energies and Cross Sections Of Uranium and Plutonium Oxide Vapors
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December 1999 |
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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October 1970 |
Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
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November 1996 |
Theoretical prediction of the second to fourth actinide ionization potentials
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April 2003 |
Correlation consistent basis sets for lanthanides: The atoms La–Lu
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August 2016 |
A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
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November 2008 |
Controversy on the First Ionization Potential of PuO2 (Nearly) Settled by New Experimental Evidence.
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March 2006 |
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
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January 2002 |
Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
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text
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January 2005 |