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" Computational Theoretical Organic Chemistry Proceedings of the NATO Advanced Study Institute Held at Menton, France, June 29-july 13, 1980. "
Csizmadia, Imre G.
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BL
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773999
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b593993
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| Main Entry
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Csizmadia, Imre G.
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| Title & Author
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Computational Theoretical Organic Chemistry Proceedings of the NATO Advanced Study Institute Held at Menton, France, June 29-july 13, 1980.\ Csizmadia, Imre G.
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| Publication Statement
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Springer Verlag, 2013
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| ISBN
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9400984723
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: 9789400984721
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| Contents
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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.
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| LC Classification
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QD255.5.E4C759 2013
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Csizmadia, Imre G.
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Daudel, R.
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