Isaiah Shavitt (eBook)

A Memorial Festschrift from Theoretical Chemistry Accounts

Ron Shepard, Russell M. Pitzer, Thom Dunning (Herausgeber)

eBook Download: PDF

2015 | 1st ed. 2016
VII, 359 Seiten
Springer Berlin (Verlag)
978-3-662-48148-6 (ISBN)

Infos

In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , 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.

S. C. Zimmerman • R. M. Pitzer

Inhalt

The Second Order Ehrenfest Method A Practical CASSCF Approach to Coupled Electron-Nuclear Dynamics.- Anchoring the Potential Energy Surface for the Br + H2O → HBr + OH Reaction.-Isaiah Shavitt - Computational Chemistry Pioneer.-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method.-Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.-Theoretical Studies of the Excited States of p-Cyanophenylalanine and Comparisons with the Natural Amino Acids Phenylalanine and Tyrosine.-Singlet-Triplet Separations of Di-radicals Treated by the DEA/DIP-EOM-CCSD Methods.- Performance of Density Functionals for Computation of Core Electron Binding Energies in First-row Hydrides and Glycine.- Why Edge Inversion? Theoretical Characterization of the Bonding in the Transition States for Inversion in FnNH(3-n) and FnPH(3-n) (n=0-3).-Wave Function Analysis with Shavitt Graph Density in the Graphically Contracted Function Method.- Aspects of Size-extensivity in Unitary Group Adapted Multi-Reference Coupled Cluster Theories:The Role of Cumulant Decomposition of Spin-free Reduced Density Matrices.- Biconfluent Heun equation in quantum chemistry: Harmonium and related systems.-Spin-Orbit DFT with Analytic Gradients and Applications to Heavy Element Compounds.-Construction of complex STO-NG basis sets by the method of least squares and their applications.-Massively Parallel Spin-Orbit Configuration Interaction.-A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory.-Atomic Three- and Four-Body Recurrence Formulas and Related Summations.-Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole:(H2O)1-5 clusters in the gas phase.-Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.-SDS: The `static-dynamic-static' framework for strongly correlated electrons.-Trihalide cations MF3+, MCl3+ and MBr3+ , M=B, Al, Ga: Pseudo Jahn-Teller coupling, electronic spectra, and ionization potentials of MX3.-Finite-temperature full configuration interaction.-Mechanisms of f-f Hypersensitive Transition Intensities of Lanthanide Trihalide Molecules: A Spin-Orbit Configuration Interaction Study.-Loss of a C2Hn fragment from pyrene and circumcoronene.- Quantum chemical characterization of the X(¹A₁), a(³B₁), A(¹B₁) and B(2¹A₁) states of diiodomethylene and the enthalpies of formation of diiodomethylene, iodomethylene and iodomethylidyne.-A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell (triplet sigma minus) phosphorous halides:PF and PCl.-Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.- Anomeric Effects in Fluoro and Trifluoromethyl Piperidines: A Computational Study of Conformational Preferences and Hydration.-The Wuppertal Multireference Configuration Interaction (MRD-CI) Program System.-σ-σ and σ-π Pnicogen Bonds in Complexes H₂XP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH₃, and H.-Unitary group approach to the many-electron correlation problem: Spin-dependent operators.

Produkt-Details

• Erscheint lt. Verlag: 15.10.2015
• Reihe/Serie: Highlights in Theoretical Chemistry
• Reihe/Serie: Highlights in Theoretical Chemistry
• Zusatzinfo: VII, 359 p.
• Verlagsort: Berlin
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie
• Themenwelt: Technik
• Schlagworte: Isaiah Shavitt Festschrift • One-dimensional Hubbard models • Performance of Density Functionals • Shavitt Graph Density • Spin-Orbit Configuration Interaction • Wave Function Analysis
• ISBN-10: 3-662-48148-0 / 3662481480
• ISBN-13: 978-3-662-48148-6 / 9783662481486