عنوان

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

شابک

9400984723

شابک

9789400984721

شماره

b593993

عنوان اصلي

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

نام عام مواد

[Book]

نام نخستين پديدآور

Csizmadia, Imre G.

محل نشرو پخش و غیره

Springer Verlag

تاریخ نشرو بخش و غیره

2013

متن يادداشت

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.

شماره رده

نشانه اثر

مستند نام اشخاص تاييد نشده

Csizmadia, Imre G.

مستند نام اشخاص تاييد نشده

Csizmadia, Imre G.

مستند نام اشخاص تاييد نشده

Daudel, R.

نام الکترونيکي

نوع ماده

[Book]

تكميل شده

Y