Computational Theoretical Organic Chemistry: Proceedings of the NATO Advanced Study Institute held at Menton, France, June 29-July 13, 1980 (Nato Science Series C:, 67)

As a general rule any interdisciplinary subject and that includes Computational Theoretical Organic Chemistry (CTOC) incorporates people from the two overlaping areas. In this case the overlaping areas are Computational Theoretical Chemistry and Organic Chemistry. Since CTOC is a relatively young science, people continue to shift from their major discipline to this area. At this particular time in history we have to accept in CTOC people who were trained in Computational Theoretical Chemistry and do not know very much about Organic Chemistry, but more often the opposite case is operative Experimental Organic Chemistry who have not been exposed to Computational Theoretical Chemistry. This situation made NATO Advanced Study Institute in the field of CTOC necessary. The inhomogenity outlined above was present in the NATO Advanced Study Institute, held at Menton in July 1980, and to some degree it is noticable from the content of this volume. This book contains 20 contributions. The first contribution is an Introduc­ tion chapter in which the initiated experimental chemists are briefed about the subject matter. The last chapter describes very briefly the "Computational Laboratory" that was designed to help people with an experimental back ground in order to obtain some first hand experience. Between the first and the last chapters there are 18 contributions. These contributions were arranged in a spectrum from the exclusively method oriented papers to the applications of existing computational methods to problems of interest in Organic Chemistry. Front Matter....Pages i-viii Some Fundamentals of Computational Theoretical Chemistry....Pages 1-14 Gaussian Basis Sets....Pages 15-20 Single- and Multi-Configuration Self Consistent Field Methods....Pages 21-54 Development of a Computational Strategy in Electronic Structure Calculations: Error Analysis in Configuration Interaction Treatments....Pages 55-76 The Configuration Interaction Method....Pages 77-100 Optimization and Analysis of Energy Hypersurfaces....Pages 101-128 AB Initio Energy Derivatives Calculated Analytically....Pages 129-159 Analytic Energy Gradients for Open-Shell Restricted-Hartree-Fock, Limited Multiconfiguration Scf, and Large Scale Configuration Interaction Wavefunctions.....Pages 161-174 An Internal Invariant Reaction Pathway by the Acceleration Method....Pages 175-181 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....Pages 183-196 Quantitative Orbital Analysis of Structural Problems at the Ab-Initio Scf-Mo Level....Pages 197-231 Perturbational Molecular Orbital Analysis....Pages 233-252 Structure and Properties of Free-Radicals. A Theoretical Contribution....Pages 253-334 Triplet Oxiranes : Application of Quantum Mechanical Methods to the Study of the Reactions of Triplet Isomeric Oxiranes....Pages 335-369 Rotational Barriers in Vinyl Compounds....Pages 371-377 Theoretical Aspects of Small Molecule Rydberg Photochemistry....Pages 379-395 Out-of-Plane Bending Coordinates for Tetraatomic Molecules....Pages 397-402 Theoretical Studies on Zeolite Composition and Loewenstein’s Rule....Pages 403-408 Solvent Effects — Excited State Dipole Moments....Pages 409-411 Computational Laboratory Projects....Pages 413-416 Back Matter....Pages 417-426 Proceedings of the NATO Advanced Study Institute, Menton, France, June 29-July 13, 1980