Computational Theoretical Organic Chemistry [E-Book] : Proceedings of the NATO Advanced Study Institute held at Menton, France, June 29-July 13, 1980 / edited by I. G. Csizmadia, R. Daudel.
Csizmadia, I. G., (editor)
Daudel, R., (editor)
Dordrecht : Springer, 1981
434 p. online resource.
englisch
9789400984721
10.1007/978-94-009-8472-1
NATO Advanced Study Institutes Series, Series C — Mathematical and Physical Sciences ; 67
Full Text
Table of Contents:
  • Some Fundamentals of Computational Theoretical Chemistry
  • Gaussian Basis Sets
  • Single- and Multi-configuration Self Consistent Field Methods
  • Development of a Computational Strategy in Electronic Structure Calculations: Error Analysis in Configuration Interaction Treatments
  • The Configuration Interaction Method
  • Optimization and Analysis of Energy Hypersurfaces
  • Ab Initio Energy Derivatives Calculated Analytically
  • Analytic Energy Gradients for Open-Shell Restricted-Hartree-Fock, Limited Multi-configuration SCF, and Large Scale Configuration Interaction Wavefunctions
  • An Internal Invariant Reaction Pathway by the Acceleration Method
  • A Numerical Approach for Finding Stationary Points and for Computing Force Constant Matrices: The Experimental Designs in Local Analytical Surfaces. Application to the Vibrational and to the Thermodynamical Analysis
  • Quantitative Orbital Analysis of Structural Problems at the Ab-Initio SCF-MO Level
  • Perturbational Molecular Orbital Analysis
  • Structure and Properties of Free-Radicals. A Theoretical Contribution
  • Triplet Oxiranes: Application of Quantum Mechanical Methods to the Study of the Reactions of Triplet Isomeric Oxiranes
  • Rotational Barriers in Vinyl Compounds
  • Theoretical Asoects of Small Molecule Rydberg Photochemistry
  • Out-of-Plane Bending Coordinates for Tetraatomic Molecules
  • Theoretical Studies on Zeolite Composition and Loewenstein’s Rule
  • Solvent Effects — Excited State Dipole Moments
  • Computational Laboratory Projects
  • Index of Subject.