Theoretical Chemistry Accounts: New Century Issue

ISBN-13: 9783540678670 / Angielski / Miękka / 2001 / 197 str.

Truhlar; C. J. Cramer; C. J. Cramer

Opis

For the new century issue of the journal Theoretical Chemistry Accounts the advisory editors identified papers from the first century of theoretical chemistry and discussed their importance for the 20th century with an eye towards the 21st century. Sixty-six such perspectives are published in this issue. To make this collection available to younger scientists for entertaining reading and re-reading of the original publications, the publisher decided to reprint a special edition of the issue.

Spis treści

Perspectives.- Perspective on „Zur Quantentheorie der Spektrallinien“.- A Perspective on “Volume and heat of hydration of ions”.- Perspective on „Zur Quantentheorie der Molekeln“.- Perspective on “Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik”.- Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”.- Perspective on “Quantum mechanics of many-electron systems”.- Perspective on “Quantentheoretische Beiträge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen”.- Perspective on “The activated complex in chemical reactions”.- Cavity and reaction field: “robust” concepts. Perspective on “Electric moments of molecules in liquids”.- Perspective on “The transition state method”.- Perspective on “Conduction in polar crystals. I. Electrolyte conduction in solid salts”.- Reaction rates in condensed phases. Perspective on “Brownian motion in a field of force and the diffusion model of chemical reactions”.- Perspective on “The effect of shape on the interaction of colloidal particles”.- Perspective on Norman Ramsey’s theories of NMR chemical shifts and nuclear spin—spin coupling.- Perspective on “New developments in molecular orbital theory”.- Perspective on “A molecular orbital theory of reactivity in aromatic hydrocarbons”.- Perspective on “The spectra and electronic structure of the tetrahedral ions MnO 4 ? , CrO 4 ? , and ClO 4 ? ”.- Perspective on “Equation of state calculations by fast computing machines”.- Perspective on “Quantum theory of many-particle systems I, II, and III”.- Perspective on “On the theory of oxidation—reduction reactions involving electron transfer. I”.- Perspective on “Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems.”.- Using classical mechanics in a quantum framework. Perspective on “Semiclassical description of scattering”.- Chemical building blocks in quantum chemical calculations. Perspective on “The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices”.- Perspective on “Some recent developments in the theory of molecular energy levels”.- Perspective on “The physical nature of the chemical bond”.- Perspective on “An extended Hückel theory. I. Hydrocarbons”.- Perspective on “Stereochemistry of polypeptide chain conformations”.- Perspective on “Inhomogeneous electron gas”.- Perspective on “Correlations in the motion of atoms in liquid argon”.- Perspective on “Self-consistent equations including exchange and correlation effects”.- Perspective on “Exchange reactions with activation energy. I. Simple barrier potential for (H, H2)”.- Perspective on “On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods”.- Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”.- Finding the way through intermolecular forces. Perspective on “Permanent and induced molecular moments and long-range intermolecular forces”.- Perspective on “Molecular collisions. VIII”.- Perspective on “Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening ? bonds”.- Perspective on “Intermolecular orbital theory of the interactions between conjugated systems.” I General theory; II Thermal and photochemical cycloadditions.- Two landmarks in polymer physics: the Edwards model and de Gennes’ observation.- Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”.- Perspective on “Semiclassical theory of atom—diatom collisions: path integrals and the classical S matrix”.- Quantum wavepacket approach to chemical reaction dynamics. Perspective on “Dynamics of the collinear H + H2 reaction. I. Probability density and flux”.- Perspective on “Molecular dynamics study of liquid water”.- Sugar anomerism — a short and sweet digression Perspective on “The application of ab initio molecular orbital theory to the anomeric effect”.- From X?-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on “Chemical bonding of a molecular transition-metal ion in a crystalline environment”.- Perspective on “Self-consistent molecular Hartree—Flock—Slater calculations”.- Perspective on “MO approach to electronic spectra of radicals” ?ársky P, Zahradník R (1973) Top Curr Chem 43: 1.- Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”.- Perspective on “Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions”.- Perspective on “Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H2”.- Perspective on “Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme”.- Perspective on “Theoretical interpretation of 1–2 asymmetric induction. The importance of antiperiplanarity”.- Perspective on “Dynamics of folded proteins”.- Perspective on “Statistical mechanics of isomerization dynamics in liquids and the transition state approximation”.- Perspective on “The energetics of enzymatic reactions”.- The origin of the pseudopotential density functional method. Perspective on “Microscopic theory of phase transformation and lattice dynamics of Si”.- Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”.- Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy”.- Perspective on “Principles for a direct SCF approach to LCAO-MO ab initio calculations”.- Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”.- Perspective on “Density functional thermochemistry. III. The role of exact exchange”.