![rolando rodriguez cdar rolando rodriguez cdar](https://www.popsike.com/pix/20210227/233912139351_2.jpg)
Interpretation of Exchange Interaction through Orbital Entanglement. Jakub Chalupský, Martin Srnec, Takeshi Yanai.The Journal of Physical Chemistry A 2021, 125 Beyond the Classical Contributions to Exchange Coupling in Binuclear Transition Metal Complexes. Metal Oxo-Fluoride Molecules OnMF2 (M = Mn and Fe n = 1–4) and O2MnF: Matrix Infrared Spectra and Quantum Chemistry. Tengfei Huang, Lijuan Zhao, Xuelian Jiang, Wenjie Yu, Bing Xu, Xuefeng Wang, W.Journal of Chemical Theory and Computation 2021, 17 Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation. Stetina, Tianyuan Zhang, Hang Hu, Edward F. Modeling Metal Influence on the Gate Opening in ZIF-8 Materials.
![rolando rodriguez cdar rolando rodriguez cdar](https://kofc8157.org/wp-content/uploads/2019/02/paul-ryan-150x150.jpg)
Electronic States of CoSin–/0/+ (n = 1–3) Clusters from Density Matrix Renormalization Group-CASPT2 Calculations. Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. Chen Zhou, Dihua Wu, Laura Gagliardi, Donald G.A Combined Study of Tc Redox Speciation in Complex Aqueous Systems: Wet-Chemistry, Tc K-/元-Edge X-ray Absorption Fine Structure, and Ab Initio Calculations. Kathy Dardenne, Sarah Duckworth, Xavier Gaona, Robert Polly, Bernd Schimmelpfennig, Tim Pruessmann, Jörg Rothe, Marcus Altmaier, Horst Geckeis.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.
![rolando rodriguez cdar rolando rodriguez cdar](https://live.staticflickr.com/4061/4519510547_c81b02d004_b.jpg)
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.
![rolando rodriguez cdar rolando rodriguez cdar](https://c8.alamy.com/compfr/2cxj53b/nicaraguas-felix-rodriguez-l-jumps-for-the-ball-against-guatemalas-transito-montepeque-during-their-uncaf-central-america-football-union-nations-cup-soccer-match-in-panama-january-21-2011-reuters-juan-carlos-ulate-panama-tags-sport-soccer-2cxj53b.jpg)
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.