Franklin

Reviews in computational chemistry. Volume 15 [electronic resource] / edited by Kenny B. Lipkowitz and Donald B. Boyd.

Publication:
New York : Wiley-VCH, 2000.
Format/Description:
Book
1 online resource (364 p.)
Series:
Reviews in Computational Chemistry
Reviews in computational chemistry ; 15
Status/Location:
Loading...

Options
Location Notes Your Loan Policy

Details

Other records:
Subjects:
Chemistry -- Data processing.
Chemistry -- Mathematics.
Form/Genre:
Electronic books.
Language:
English
Summary:
THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER* HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS,* HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND* HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES.A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QC
Contents:
Reviews in Computational Chemistry Volume 15; Contents; Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry; Introduction; Scope; Historical Overview; Outline; The Kohn-Sham Molecular Orbital Model; MO-Theoretical Analysis of Chemical Bonding: Beyond a Qualitative MO Theory; Introduction; Electrostatic Interaction and Steric Repulsion; Attractive Orbital Interactions; Interplay of Steric Repulsion and Orbital Interaction; The Electron Pair Bond and Pauli Repulsion; Introduction; The Potential Energy Surfaces of CN and CP Dimers
Bonding in CN and CP Dimers: Qualitative ConsiderationsBonding in CN and CP Dimers: Quantitative Analysis; Summary; The Three-Electron Bond and One-Electron Bonding; Introduction; The Fragment Approach to the Three-Electron Bond; Summary; The Role of Steric Repulsion in Bonding Models; Introduction; Structure and Inversion Barrier in AH.3 Radicals; Interhydrogen Steric Repulsion Versus A-H Electronic Interaction in AH; 3 Radicals; Summary; Strongly Polar Electron Pair Bonding; Introduction; The Polar C-Li Electron Pair Bond in Monomeric CH3Li
The Polar C-Li Electron Pair Bond in Tetrameric CH3LiAnalysis of the Charge Distributions in CH3Li Oligomers; Summary; Conclusions and Outlook; Acknowledgments; References; A Computational Strategy for Organic Photochemistry; Introduction; Modeling Photochemical Reactions; Aims and Objectives; Characterization of Conical Intersections; "Noncrossing Rule" and Conical Intersections; Conical Intersection Structure; An Example: The S,/So Conical Intersection of Benzene; Practical Computation of Photochemical Reaction Paths
Quantum Chemical Methods and Software for Excited State Energy and Gradient ComputationsConical Intersection Optimization; Locating Decay Paths from a Conical Intersection; Semiclassical Trajectories; Mechanistic Organic Photochemistry: Some Case Studies; Three-Electron Conical Intersections of Conjugated Hydrocarbons; Conical Intersections of n
7t"" Excited States; The S1/S0 Conical Intersection of Protonated Schiff Bases; Competitive Ground State Relaxation Paths from Conical Intersection; Competitive Excited State Photoisomerization Paths; Conclusions; Acknowledgments; References
Theoretical Methods for Computing Enthalpies of Formation of Gaseous CompoundsIntroduction; Enthalpies of Formation; Overview of Theoretical Methods; Test Sets for Assessments of Predictive Methods; Quantum Chemical Methods; Ab Initio Molecular Orbital Methods; Extrapolation Methods; Density Functional Methods; Semiempirical Molecular Orbital Methods; Illustrative Examles of Quantum Chemical Methods; Empirical Methods; Bond Energy Approach; Benson's Method; Correcting from the Condensed Phase to the Gas Phase; Concluding Remarks; Acknowledgments; References
The Development of Computational Chemistry in Canada
Notes:
Description based upon print version of record.
Includes bibliographical references and indexes.
Contributor:
Lipkowitz, Kenny B.
Boyd, Donald B.
ISBN:
1-282-30828-9
9786612308284
0-470-12592-6
0-470-12619-1
OCLC:
746577096