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90 structure Theory

Although a separation of electronic and nuclear motion provides an important simplification and appealing qualitative model for chemistry, the electronic Sclirodinger equation is still fomiidable. Efforts to solve it approximately and apply these solutions to the study of spectroscopy, stmcture and chemical reactions fonn the subject of what is usually called electronic structure theory or quantum chemistry. The starting point for most calculations and the foundation of molecular orbital theory is the independent-particle approximation. [Pg.31]

Electronic structure theory describes the motions of the electrons and produces energy surfaces and wavefiinctions. The shapes and geometries of molecules, their electronic, vibrational and rotational energy levels, as well as the interactions of these states with electromagnetic fields lie within the realm of quantum stnicture theory. [Pg.2154]

In the most connnonly employed mean-field models [25] of electronic structure theory, the configuration specified for study plays a central role in defining the mean-field potential. For example, the mean-field... [Pg.2163]

Schlegel H B 1995 Modem Electronic Structure Theory ed D R Yarkony (Singapore World Scientific) oh 8... [Pg.2192]

Pulay P 1995 Analytioal derivative teohniques and the oaloulation of vibrational speotra Modem Electronic Structure Theory yo 2, ed D R Yarkony (Singapore World Soientifio) pp 1191-240 Muoh of the early work is desoribed in ... [Pg.2193]

Helgaker T, J0rgensen P and Olsen J 1999 Electronic Structure Theory (New York Wiley)... [Pg.2194]

Yarkony D R (ed) 1995 Modern Electronic Structure Theory (Singapore World Soientifio)... [Pg.2194]

Dunning T FI Jr and Flay P J 1977 Gaussian basis sets for moleoular oaloulations Methods of Electronic Structure Theory vo 3, ed FI F III Sohaefer (New York Plenum) pp 1-27... [Pg.2194]

Sehaefer H F III, Thomas J R, Yamaguehi Y, Deleeuw B J and Vaeek G 1995 The ehemieal applieability of standard methods in ah initio moleeular quantum meehanies Modern Electronic Structure Theory vol 2, ed D R Yarkony (Singapore World Seientifie) pp 3-54... [Pg.2196]

Professor Bartlett brought the CC method, developed earlier by others, into the mainstream of electronic structure theory. For a nice overview of his work on the CC method see ... [Pg.2198]

Olsen J and J0rgensen P 1995 Time-dependent response theory with applications to self-consistent field and multiconfigurational self-consistent field wave functions Modern Electronic Structure Theory vo 2, ed D R Yarkony (Singapore World Scientific) pp 857-990... [Pg.2200]

Pulay P 1977 Direct use of the gradients for investigating molecular energy surfaces Appiications of Eiectronic Structure Theory ed H F Schaefer III (New York Plenum) p 153... [Pg.2356]

Szabo A and Cstlund N S 1982 Modern Quantum Chemistry introduction to Advanced Eiectronic Structure Theory (New York Macmillan)... [Pg.2356]

Full quantum wavepacket studies on large molecules are impossible. This is not only due to the scaling of the method (exponential with the number of degrees of freedom), but also due to the difficulties of obtaining accurate functions of the coupled PES, which are required as analytic functions. Direct dynamics studies of photochemical systems bypass this latter problem by calculating the PES on-the-fly as it is required, and only where it is required. This is an exciting new field, which requires a synthesis of two existing branches of theoretical chemistry—electronic structure theory (quantum chemistiy) and mixed nuclear dynamics methods (quantum-semiclassical). [Pg.311]

K. Andersson and B. Roos, in Modem Electronic structure theory, D. Yaikony, ed.. World Scientific, Singapore, 1995, pp. 55-109. [Pg.320]

Mathematical theory of labeled colored graphs is exclusively used to formalize the structure and substructure search problem. There is almost a one-to-one correspondence between the terms used in graph theory and the ones used in chemical structure theory. Formally a graph G can be given by Eq. (1), where V is the set of graph vertices and H the set of edges. [Pg.292]

Schaeffer H F III (Editor) 1977. Applications of Electronic Structure Theory. New York, Plenum Press. Schaeffer H F III (Editor) 1977. Methods of Electronic Structure Theory. New York, Plenum Press. Stei. art J J P 1990. MOP AC A Semi-Empirical Molecular Orbital Program. Journal of Computer-Aided Molecular Design 4 1-45. [Pg.125]

Szabo A and N S Ostlund 1982. Modem Quantum Chemistry. Introduction to Advanced Electronic Structure Theory. New York, McGraw-Hill. [Pg.125]


See other pages where 90 structure Theory is mentioned: [Pg.29]    [Pg.2164]    [Pg.2184]    [Pg.2184]    [Pg.2185]    [Pg.220]    [Pg.222]    [Pg.222]    [Pg.546]    [Pg.366]    [Pg.371]    [Pg.371]    [Pg.16]   
See also in sourсe #XX -- [ Pg.69 , Pg.108 , Pg.109 , Pg.110 , Pg.111 , Pg.112 , Pg.113 , Pg.114 , Pg.115 , Pg.116 , Pg.117 ]

See also in sourсe #XX -- [ Pg.138 ]

See also in sourсe #XX -- [ Pg.29 ]




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A theory of molecular structure

Ab initio electronic structure theory

Abnormal Structures vs. Classical Theory

Atomic structure proton-electron theory

Atomic structure quantum theory

Atomic structure theories

Atomic theory and structure

Azo dyes molecular glass structure, free volume theory

Basics of Electronic Structure Theory

Bifurcation theory dissipative structures

Bohr theory of atomic structure

Catalysts, general structure theory

Chemicals, properties structural theory

Classical Structural Theory

Contemporary theories of structure and bonding in inorganic chemistry

Coordination Number Pattern Recognition Theory of Carborane Structures

Coordination Number Pattern Recognition Theory of Carborane Structures Robert E. Williams

Crystal structure theory

Density functional theory , hydrogen structure calculations

Density functional theory , transition structural studies

Density functional theory chemical structures

Density functional theory crystal orbital structures

Density functional theory electronic structure calculations

Density functional theory electronic structure methods

Density functional theory structure

Density functional theory transition metal compound structure

Dirac theory structure

Double-layer structure, theories

Early Atomic Theory and Structure

Electrical double-layer structure Gouy-Chapman theory

Electronic Structure Calculations Via Density Functional Theory

Electronic Theories of Structure and Reactivity

Electronic structure Hartree-Fock theory

Electronic structure Linnett theory

Electronic structure band theory

Electronic structure calculations transition state theory

Electronic structure density-functional theory

Electronic structure free-electron theory

Electronic structure methods Hartree-Fock theory

Electronic structure methods periodic density functional theory

Electronic structure methods self-consistent field theory

Electronic structure of periodic solids Bloch theory

Electronic structure perturbation theory calculations

Electronic structure theory

Electronic structure theory channels

Electronic structure theory, electron nuclear

Electronic structure theory, electron nuclear dynamics

Electronic structure theory, trial

Electronic structure, metals quantum free-electron theory

Electronic structures of endohedral complexes theory

Electronic-structure theory failure

Entropy theory structural relaxation times

Equilibrium theory, fluid structure

Excited State Electronic Structure Theory

Extended defect structures theory

Fine structure theory

First theory, benzene structure

Free volume theory, molecular glass structure

Glass transition theory structure

Gradient corrected density functional theory electronic structure

Ground State Electronic Structure Theory

Group theory and electronic structure

Hartree-Fock method band structures, theory

Hartree-Fock theory structure optimization

Herndon structure-resonance theory

Hyperfine structure theory

Intermediate level structure theory

Kekule, August structural theory

Lewis structure theory

Lewis structure valence-shell electron-pair repulsion theory

Lewis structures VSEPR theory

Lewis structures applying VSEPR theory

Lewis structures repulsion theory

Ligand field theory ruby structure

Ligand field theory structure

Liquid structure density-functional theories

Liquid structure theories

Liquids significant structure theory

Local structure theory

Many-body perturbation theory general structure

Many-body perturbation theory structure

Marcus theory structural effects

Mean-field theory structure

Metal alkoxides structural theory

Mode coupling theory, molecular glass structure

Molecular Structure and Covalent Bonding Theories

Molecular structure theory

Molecular structure, quantum theory

Nonrelativistic electronic structure theory

Nuclear structure theory

Observations on theories of flame structure

Organic chemistry structural theory

Overview of Computational Chemistry the electronic structure theory

Percolation theory cluster structure

Perturbation Theory and Its Application to the Molecular Electronic Structure Problem

Perturbation theory crystal orbital structures

Perturbation theory, basic structure

Quantitative structure-activity relationships density functional theory

Quantitative structure-activity relationships quantum-mechanical theory

Quantum Theory and the Electronic Structure of Atoms

Quantum theory and atomic structure

Quantum theory of molecular structure

RESONATING VALENCE BOND THEORY molecular structure

Relativistic electronic structure theory

Resonance theory, electronic structure

Resonance theory, electronic structure molecules

Rutherford-Bohr theory of atomic structur

Scaling electronic structure theory

Scattering theory structure factor

Scattering theory, resonances threshold structures

Self-consistent field theory Hartree-Fock electronic structure calculations

Semiempirical electronic structure theory

Significant structure theory

Singularity Structure of M0ller-Plesset Perturbation Theory

Solid state structure, theory

Some Structure Theory of Categories

Spin Hamiltonian electronic structure theory

Structural Theory of Morphism Complexes

Structural Theory of Organic Chemistry

Structural parameters, calculation from branching theory

Structural relaxation, mode coupling theory

Structural relaxation, mode coupling theory dependence

Structural theories of glass formation

Structural theory

Structural theory

Structural theory of matter

Structural theory: in organic chemistry

Structural: formulas 156 theory

Structure Description Based on Topology or Chemical Graph Theory

Structure and Covalent Bonding Theories

Structure correlation theory

Structure factor, mode coupling theory

Structure theory, classical

Structure, Group Theory and Spectroscopic

Structure, Symmetry and ECC Theory

Structure-activity theories

Structure-bonding theory, nuclear

Structure-resonance theory

Structured Learning Theory

Structured fluids mechanical properties theories

Structures and Resonance Theory

The Emergence of Structure Theory

The Interplay of Structure and Essence in Sennerts Corpuscular Theory

The Need for a Unified Structural Theory of Constitutional Chemistry

The Structural Theory

The Structural Theory of Matter

The Structural Theory of Organic Chemistry

The Theory of Modern Techniques for Surface Structure Analysis

Theories of Double-Layer Structure

Theories of Electronic Structure

Theories of transverse structures

Theories relating structure and reactivity

Theory Periodic Electronic Structure Calculations

Theory and Structural Aspects

Theory and Structure

Theory of dissipative structures

Transition state theory electronic structure

Valence bond theory Dewar structure

Valence bond theory Kekule structure, benzene

Valence bond theory Kekule structures

Valence bond theory structures

Valence-bond structure-resonance theory

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