Thom H. Dunning, Jr. (eBook)

Angela K. Wilson · Kirk A. Peterson · David E. Woon

Thom H. Dunning: Contributions to Chemical Theory and Computing.- Transition metal atomic multiplet states through the lens of single reference coupled-cluster and the equation-of-motion coupled-cluster methods.- Negative Electron Affinities From Conventional Electronic Structure Methods.- Molecular Orbital Interpretation of the Metal-Metal Multiple Bonding in Coaxial Dibenzene Dimetal Compounds of Iron, Manganese, and Chromium.- Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg2+, Ca2+, Sr2+, Ba2+) clusters.-The Nature of the SO Bond of Chlorinated Sulfur-Oxygen Compounds.-Computing Optical Rotation via an N-Body Approach.-Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2.-Comparative Bonding Analysis of N2 and P2 versus Tetrahedral N4 and P4.-Correlation consistent, Douglas-Kroll-Hess relativistic basis sets for the 5p and 6p elements.-Stacking of the mutagenic DNA base analog 5-bromouracil.-Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late transition metal reactions: basis set convergence and validation of more approximate methods.-Quantum Monte Carlo Investigation of the H-shift and O2-loss Channels of Cis- 2-Butene-1-Peroxy Radical.-What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene: EOM-CCSD and LC-BOP study.-Quantitative Estimation of Uncertainties from Wavefunction Diagnostics.- Simulating Cl K-Edge X-ray Absorption Spectroscopy in MCl₆²¯ (M= U, Np, Pu) complexes and UOCl₅¯ using Time-Dependent Density Functional Theory.-Bonding in PF2Cl, PF3Cl and PF4Cl: Insight into Isomerism and Apicophilicity from Ab Initio Calculations and the Recoupled Pair Bonding Model.- MULTIMODE calculations of the IR spectra of H+7and D+7 using ab initio potential energy and dipole moment surfaces.- A perspective on the localizability of Hartree-Fock orbitals.- Properties of Local Vibrational Modes: The Infrared Intensity.- Accurate first principles calculations on chlorine fluoride ClF and its ions ClF±.-The V state of ethylene: valence bond theory takes up the challenge.-Comparison of Multireference Configuration Interaction Potential Energy Surfaces for H + O2 → HO2: The Effect of Internal Contraction.-The Mechanism of the Cycloaddition Reaction of 1,3-Dipole Molecules with Acetylene - An Investigation with the Unified Reaction Valley Approach.-Active Thermochemical Tables: Dissociation energies of several homonuclear first-row diatomics and related thermochemical values.-All electron ab initio calculations on the ScTi molecule. A really hard nut to crack.- Improved accuracy benchmarks of small molecules using correlation consistent basis sets.-Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly-correlated second-order perturbation theory.-On the mutual exclusion of variationality and size consistency.-Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost.-The infrared spectra of C96H25 compared with that of C96H24.- Modern Valence-Bond Description of Aromatic Annulene Ions.