Thom H. Dunning, Jr.: A Festschrift from Theoretical Chemistry Accounts

ISBN-13: 9783662470503 / Angielski / Twarda / 2015 / 357 str.

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

Opis

Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.

Spis treści

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.

O autorze

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

Blurb

In this Festschrift celebrating the career of Thom H. Dunning, Jr., selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.