QUANTUM SYSTEMS IN CHEMISTRY AND PHYSICS
CONTENTS PART I DENSITY MATRICES AND DENSITY FUNCTIONALS THREE BODY CORRELATION EFFECTS IN THIRD ORDER REDUCED DENSITY MATRICES PART II ELECTRON CORRELATION EFFECTS MANY PARTICLE STURMIANS APPLIED TO MOLECULES TREATMENT OF ELECTRON CORRELATION IN LOCALIZED REPRESENTATION COMPARING SC 2CAS SDCI AND EXTERNALLY CORRECTED CCSD METHODS THE SIZE CONSISTENT SELF CONSISTENT SDCI METHOD FOR EXCITED STATES AND IONIZATION POTENTIALS AB INITIO SUMMATION OVER STATES SCI FOR STATIC AND DYNAMIC FIRST HYPERPOLARIZABILITIES OF SMALL MOLECULES CORRELATION ENERGIES FOR DIATOMIC MOLECULES A RE EVALUATION OF THE EMPIRICAL ESTIMATES FOR THE N2 CO BF AND NO SYSTEMS INFLUENCE OF ELECTRON CORRELATION ON THE ELECTRONIC STRUCTURE OF SUPERCONDUCTING Y CERAMICS 3 19 41 73 87 101 127 143 PART III RELATIVISTIC FORMULATIONS ENERGIES AND OTHER PROPERTIES OF HEAVY ATOMS AND MOLECULES VARIATIONAL PRINCIPLE IN THE DIRAC THEORY THEOREMS EXAMPLES AND COUNTER EXAMPLES PERSPECTIVES IN RELATIVISTIC THOMAS FERMI CALCULATIONS FOR ATOMIC SYTEMS EXPECTATION VALUES FOR GROUND STATE ATOMS FROM A MODIFIED THOMAS FERMI DIRAC APPROACH CORRELATED EFFECTIVE SINGLE PARTICLE THEORY RELATIVISTIC OPTIMIZED POTENTIAL METHOD AB INITIO ZORA CALCULATIONS RELATIVISTIC OSCILLATOR STRENGTHS FOR EXCITED STATE TRANSITIONS IN HALOGEN ATOMS REGULARITIES EXTENSION OF THE RELATIVISTIC QUANTUM DEFECT ORBITAL METHOD TO THE TREATMENT OF MANY VALENCE ELECTRON ATOMS ATOMIC TRANSITIONS IN AR II PART IV VALENCE THEORY HYPERSPHERICAL HARMONICS AS ATOMIC AND MOLECULAR ORBITALS IN MOMENTUM SPACE AN OVERVIEW OF THE CASVB APPROACH TO MODERN VALENCE BOND CALCULATIONS MODERN VALENCE BOND DESCRIPTION OF THE MECHANISMS OF SIX ELECTRON PERICYCLIC REACTIONS 161 177 195 215 227 251 263 273 291 303 327 A TOPOLOGICAL STUDY OF ELECTRON TRANSFER AND THREE ELECTRON BOND BSSE FREE MCSCF METHOD FOR STRONG HYDROGEN BONDS INVESTIGATION OF H2O HCL AND NH3 HCL COMPLEXES PART V NUCLEAR MOTION NON ADIABATIC MOLECULAR HAMILTONIAN CANONICAL TRANSFORMATION COUPLING ELECTRONIC AND VIBRATIONAL MOTIONS THE EFFECT OF PSEUDOPOTENTIAL ON THE TORSIONAL ENERGY LEVELS OF HYDROGEN PEROXIDE AND DEUTERIUM PEROXIDE 345 361 383 401 PART I DENSITY MATRICES AND DENSITY FUNCTIONALS