عنوان

Computational Theoretical Organic Chemistry Proceedings of the NATO Advanced Study Institute Held at Menton, France, June 29-july 13, 1980.

9400984723

9789400984721

b593993

Computational Theoretical Organic Chemistry Proceedings of the NATO Advanced Study Institute Held at Menton, France, June 29-july 13, 1980.

[Book]

Csizmadia, Imre G.

Springer Verlag

2013

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.

Csizmadia, Imre G.

Csizmadia, Imre G.

Daudel, R.

[Book]

Y