Pauling’s Legacy: Modem Modelling of the Chemical Bond

Z.B. Maksić and W.J. Orville-Thomas (Eds.)9780444825087, 0444825088

Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world.The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling’s ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world’s most prominent theoretical chemists, do not merely follow Pauling’s footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas.This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.

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Table of contents :
Content:
Preface
Page v
Z.B. Maksić, W.J. Orville-Thomas

Prologue: The chemical bond on the eve of the 21st century Original Research Article
Pages xix-xxii
Zvonimir B. Maksić, W.J. Orville-Thomas

Theoretical treatise on molecular structure and geometry Original Research Article
Pages 1-20
Jerzy Cioslowski

Beyond the born-oppenheimer approximation Original Research Article
Pages 21-46
D.B. Kinghorn, L. Adamowicz

The mills-nixon effect: Fallacies, facts and chemical relevance Original Research Article
Pages 47-101
Zvonimir B. Maksić, Mirjana Eckert-Maksić, Otilia Mó, Manuel Yáñez

Predicting structures of compounds in the solid state by the global optimisation approach Original Research Article
Pages 103-127
J.C. Schön, M. Jansen

Polarizability and hyperpolarizability of atoms and ions Original Research Article
Pages 129-146
David M. Bishop

Molecular polarizabilities and magnetizabilities Original Research Article
Pages 147-188
Pl Dahle, Kenneth Ruud, Trygve Helgaker, Peter R. Taylor

The concept of electronegativity of atoms in molecules Original Research Article
Pages 189-212
Juergen Hinze

On hybrid orbitals in momentum space Original Research Article
Pages 213-229
B. James Clark, Hartmut L. Schmider, Vedene H. Smith Jr.

Theory as a viable partner for experiment—The quest for trivalent silylium ions in solution Original Research Article
Pages 231-301
Carl-Henrik Ottosson, Elfi Kraka, Dieter Cremer

Bond energies, enthalpies of formation, and homologies: the energetics of aliphatic and alicyclic hydrocarbons and some of their derivatives Original Research Article
Pages 303-320
Suzanne W. Slayden, Joel F. Liebman

Stabilization and destabilization energies of distorted amides Original Research Article
Pages 321-346
Arthur Greenberg, David T. Moore

Some chemical and structural factors related to the metastabilities of energetic compounds Original Research Article
Pages 347-363
Peter Politzer, Jane S. Murray

Valence bond theory a re-examination of concepts and methodology Original Research Article
Pages 365-401
Roy McWeeny

Advances in many-body valence-bond theory Original Research Article
Pages 403-421
D.J. Klein

Ab Intio Valence bond description of diatomic dications Original Research Article
Pages 423-448
Horold Basch, Pinchas Aped, Shmaryahu Hoz, Moshe Goldberg

One-electron and three-electron chemical bonding, and increased-valence structures Original Research Article
Pages 449-480
Richard D. Harcourt

Valence bond description of π-electron systems Original Research Article
Pages 481-501
J. Paldus, X. Li

The spin-coupled description of aromatic, antiaromatic and nonaromatic systems Original Research Article
Pages 503-518
David L. Cooper, Joseph Gerratt, Mario Raimondi

Aromaticity and its chemical manifestations Original Research Article
Pages 519-536
Kenneth B. Wiberg

Hypercoordinate bonding to main group elements: the spin-coupled point of view Original Research Article
Pages 537-553
David L. Cooper, Joseph Gerratt, Mario Raimondi

The electronic structure of transition metal compounds Original Research Article
Pages 555-570
G. Frenking, C. Boehme, U. Pidun

Fundamental features of hydrogen bonds Original Research Article
Pages 571-591
Steve Scheiner

Molecular similarity and host-guest interactions Original Research Article
Pages 593-612
Paul G. Mezey

Chemical bonding in proteins and other macromolecules Original Research Article
Pages 613-636
Paul G. Mezey

Models for understanding and predicting protein structure Original Research Article
Pages 637-653
Dale F. Mierke

Possible sources of error in the computer simulation of protein structures and interactions Original Research Article
Pages 655-663
J.M. Garcia de la Vega, J.M.R. Parker, S. Fraga

The nature of Van der Waals bond Original Research Article
Pages 665-699
Grzegorz Chaŀasiński, Malgorzata. M. Szczęśniak, Sŀawomir M. Cybulski

The nature of the chemical bond in metals, alloys, and intermetallic compounds according to Linus Pauling Original Research Article
Pages 701-748
Zelek S. Herman

Epilogue: Linus Pauling, quintessential chemist
Pages 749-754
Dudley Herschbach

Index
Pages 755-760