Computational Theoretical Organic Chemistry: Proceedings of the NATO Advanced Study Institute held at Menton, France, June 29-July 13, 1980: Nato Science Series C:, cartea 67
Editat de Imre G. Csizmadia, R. Daudelen Limba Engleză Paperback – 4 noi 2011
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Specificații
ISBN-13: 9789400984745
ISBN-10: 940098474X
Pagini: 440
Ilustrații: 434 p.
Dimensiuni: 155 x 235 x 23 mm
Greutate: 0.61 kg
Ediția:Softcover reprint of the original 1st ed. 1981
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Nato Science Series C:
Locul publicării:Dordrecht, Netherlands
ISBN-10: 940098474X
Pagini: 440
Ilustrații: 434 p.
Dimensiuni: 155 x 235 x 23 mm
Greutate: 0.61 kg
Ediția:Softcover reprint of the original 1st ed. 1981
Editura: SPRINGER NETHERLANDS
Colecția Springer
Seria Nato Science Series C:
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.