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Computational chemistry and molecular modeling : principles and applications / K.I. Ramachandran, G. Deepa, K. Namboori.

By: Contributor(s): Material type: TextTextPublisher: Berlin : Springer, [2008]Copyright date: c2008Description: xxi, 397 pages : illustrations (some color) ; 25 cmContent type:
  • text
Media type:
  • unmediated
Carrier type:
  • volume
ISBN:
  • 9783540773023 (hbk. : alk. paper)
  • 3540773029 (hbk. : alk. paper)
Subject(s): DDC classification:
  • 541.0285 22 R.K.C
LOC classification:
  • QD455.3.E4 R36 2008
Online resources:
Contents:
1. Introduction -- 2. Symmetry and Point Groups -- 3. Quantum Mechanics: A Brief Introduction -- 4. Huckel Molecular Orbital Theory -- 5. Hartree-Fock Theory -- 6. Basis Sets -- 7. Semiempirical Methods -- 8. Ab Initio Method -- 9. Density Functional Theory -- 10. Reduced Density Matrix -- 11. Molecular Mechanics -- 12. Modeling of Molecules Through Computational Methods -- 13. High Performance Computing -- 14. Research in Computational Chemistry and Molecular Modeling -- 15. Basic Mathematics for Computational Chemistry -- A. Operators -- B. Huckel MO Heteroatom Parameters -- C. Using Microsoft Excel to Balance Chemical Equations -- D. Simultaneous Spectrophotometric Analysis -- E. Bond Enthalpy of Hydrocarbons -- F. Graphing Chemical Analysis Data -- G. Titration Data Plotting -- H. Curve Fitting in Chemistry -- I. Solvation of Potassium Fluoride -- J. Partial Molal Volume of ZnCl[subscript 2].
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"An exclusive URL (http://www.amrita.edu/cen/ccmm/) for this book with the required support materials has been provided for readers ..."--Preface.

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Includes bibliographical references and index.

1. Introduction -- 2. Symmetry and Point Groups -- 3. Quantum Mechanics: A Brief Introduction -- 4. Huckel Molecular Orbital Theory -- 5. Hartree-Fock Theory -- 6. Basis Sets -- 7. Semiempirical Methods -- 8. Ab Initio Method -- 9. Density Functional Theory -- 10. Reduced Density Matrix -- 11. Molecular Mechanics -- 12. Modeling of Molecules Through Computational Methods -- 13. High Performance Computing -- 14. Research in Computational Chemistry and Molecular Modeling -- 15. Basic Mathematics for Computational Chemistry -- A. Operators -- B. Huckel MO Heteroatom Parameters -- C. Using Microsoft Excel to Balance Chemical Equations -- D. Simultaneous Spectrophotometric Analysis -- E. Bond Enthalpy of Hydrocarbons -- F. Graphing Chemical Analysis Data -- G. Titration Data Plotting -- H. Curve Fitting in Chemistry -- I. Solvation of Potassium Fluoride -- J. Partial Molal Volume of ZnCl[subscript 2].

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