The Journal of Physical Chemistry Letters 2021, 12 Interpretation of Exchange Interaction through Orbital Entanglement.
Magnetic Properties and Second Harmonic Generation of Noncentrosymmetric Cyanido-Bridged Ln(III)–W(V) Assemblies. Chilton, Koji Nakabayashi, Kenta Imoto, Richard E. Kunal Kumar, Olaf Stefanczyk, Nicholas F.
Theoretical Prediction and Interpretation of 237Np Mössbauer Isomer Shifts. The Journal of Physical Chemistry C 2021, 125 Local Structure and Magnetism of La1–xMxPO4 (M = Sm, 239Pu, 241Am) Explained by Experimental and Computational Analyses. Ashraful Islam, Karin Popa, Jean-Francois Vigier, Eric Colineau, Hélène Bolvin, Jean-Christophe Griveau. On the Finite Nuclear Effect and Gaussian Basis Sets for Four-Component Dirac Hartree−Fock Calculations. Observation of Aromatic Three-Membered Rings in Ge3C and Ge3O via Photoelectron Spectroscopy and Theoretical Calculations. Li-Juan Zhao, Shuai-Ting Yan, Hong-Guang Xu, Xi-Ling Xu, Wei-Jun Zheng.Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory. Computational Study for CO2-to-CO Conversion over Proton Reduction Using (CO)3Cl]+ (R = Me, Me2, and Me4) Electrocatalysts and Comparison with Manganese Analogues. Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds. Combined Experimental/Theoretical Study on the Luminescent Properties of Homoleptic/Heteroleptic Erbium(III) Anilate-Based 2D Coordination Polymers. Suchithra Ashoka Sahadevan, Fabio Manna, Alexandre Abhervé, Mariangela Oggianu, Noemi Monni, Valentina Mameli, Daniela Marongiu, Francesco Quochi, Frédéric Gendron, Boris Le Guennic, Narcis Avarvari, Maria Laura Mercuri.Spin–Orbit Natural Transition Orbitals and Spin-Forbidden Transitions. Rulin Feng, Xiaojuan Yu, Jochen Autschbach.Electronic Structures and Properties of Bimetallic Plutonium Group 13 Carbonyl Compounds (X = B, Al, and Ga). This article is cited by 768 publications. Multiplet levels are presented for some of the third row transition metals. Accurate results are obtained for the polarizabilities of atoms with spherical symmetry. The accuracy of computed electron affinities is the same except in cases where the experimental values are smaller than 0.5 eV. Computed ionization energies have an accuracy better than 0.2 eV in most cases. These calculations include spin−orbit coupling using a variation−perturbation approach. The basis sets are applied in calculations of ionization energies, electron affinities, and excitation energies for all atoms and polarizabilities for spherically symmetric atoms. Multiconfigurational wave functions have been used with dynamic correlation included using second order perturbation theory (CASSCF/CASPT2). Scalar relativistic effects are included through the use of a Douglas−Kroll−Hess Hamiltonian. The ANOs 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 atom in an electric field.
New basis sets of the atomic natural orbital (ANO) type have been developed for the first, second, and third row transition metal atoms.
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