Computational methods for large molecules and localized states in solids: proceedings of a symposium, held May 15-17, 1972, at the IBM Research Laboratory, San Jose, California

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Plenum Press, 1973 - Science - 396 pages
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Contents

WELCOMING REMARKS
1
QUANTUM CHEMISTRY THEORY OF GEOMETRIES AND
11
ORGANIC TRANSITION STATES
23
SOLID STATE CONCEPTS IN RADIATION CHEMISTRY
29
MOLECULAR MODELING BY COMPUTER
49
INTRODUCTORY REMARKS
57
MOLECULAR THEORY OF NUCLEATION
67
APPROXIMATIONS FOR LARGEMOLECULE CALCULATIONS
81
AB INITIO SCF CALCULATIONS OF THE CARBAZOLE AND
229
SURFACE STATES AND LEED
235
WANNIER FUNCTIONS
245
DEVELOPMENTS IN LOCALIZED PSEUDOPOTENTIAL METHODS
253
LOCALIZED DEFECTS IN SEMICONDUCTORS
261
TRANSMISSION OF ELECTRONS THROUGH A DISORDERED
275
INTRODUCTORY REMARKS
293
SOME POLYTYPES OF GERMANIUM AND A TIGHT BINDING
317

AB INITIO COMPUTATION OF MOLECULAR STRUCTURES
87
APPROXIMATE METHODS IN QUANTUM CHEMISTRY
117
LCAOMO CLUSTER MODEL FOR LOCALIZED STATES
133
DESCRIPTION OF MOLECULES IN TERMS OF
149
INTRODUCTORY REMARKS
159
THE ORBITAL CORRECTION METHOD
203
PANEL DISCUSSION ON COMPUTATIONAL METHODS
209
COEXISTENCE OF LOCALIZED AND EXTENDED STATES?
327
CLUSTER SCATTERING IN AMORPHOUS SEMICONDUCTORS
341
PROPERTIES OF LOCALIZED STATES IN
357
ARE THERE CULTS OF THEORETICIANS?
375
SUMMARY AND CONCLUDING REMARKS
381
List of Contributors
389
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