ABSTRACT
Abstract ................................................................................................. 165 4.1 Introduction .................................................................................. 165 4.2 Electronegativity and Its Quantum Principles ............................. 167 4.2.1 General Definitions and Principles .................................. 167 4.2.2 Classical and Quantum Pictures for Electronegativity ....... 171 4.2.2.1 Pauling and Mulliken Scales ............................. 171 4.2.2.2 Allred-Rochow and Gordy Scales ..................... 174 4.2.2.3 Sanderson Scale ................................................ 176 4.2.2.4 Iczkowski-Margrave-Huheey Picture ............... 177 4.2.2.5 Klopman’s Picture ............................................. 179 4.2.2.6 Hinze-Witehead-Jaffe Picture ........................... 182 4.2.2.7 Quantum Semiempirical Picture ....................... 189 4.2.3 Quantum Bohmian Challenges for Parabolic
Chemical Reactivity ......................................................... 191 4.2.3.1 Subquantum Electronegativity? ........................ 191 4.2.3.2 Physical or Chemical Atom? ............................. 194 4.2.3.3 Chemical Reactivity by Charge Waves ............. 209 4.3 Chemical Reactivity by Softness Density Functional Theory ....... 214 4.3.1 Chemical Hardness-Softness Density
Related Hierarchies .......................................................... 214
4.3.2 Long-Range Local-to-Global Behavior ........................... 220 4.3.3 Analytical Chemical Softness by Density and
Applied Potential .............................................................. 224 4.3.3.1 Translational Chemical Softness ....................... 224 4.3.3.2 Long-Range Chemical Softness ........................ 226 4.4 Electrophilicity: Long Range Chemical Softness Formulation ...... 227 4.5 Absolute Electronegativity and Chemical Hardness .................... 231 4.6 Density Functional Electronegativity and Chemical Hardness ....... 238 4.6.1 First order variation in charge .......................................... 238 4.6.2 Second Order Variation in Charge.................................... 240 4.6.3 First Order Variation in Charge and Potential .................. 242 4.6.4 Second Order Variation in Charge-First Order in
Potential ............................................................................ 244 4.6.5 Note on Density Functional Mulliken Electronegativity .... 248 4.6.6 Path Integral Connection With Density
Functional Theory ............................................................ 248 4.7 Atomic Scales and Periodicity by Reactivity DFT Indices .......... 254 4.7.1 Quantum Atom on Valence State ..................................... 254 4.7.2 Discussion on Chemical Reactivity Related
Atomic Scales ................................................................... 262 4.7.3 Mulliken Electronegativity: The Relationship with
Chemical Action ............................................................... 282 4.7.4 Electrophilicity Scale for Atoms in Long-Range
(Valence) States ................................................................ 292 4.8 Atomic Scales and Periodicity by Atomic Radii .......................... 302 4.8.1 Radii-Electronegativity Relationships ............................. 302 4.8.2 Atomic Radii for Uniform Valence Density ..................... 304 4.8.3 Radii Scales with Slater Density for Valence
Atomic States ................................................................... 316 4.9 Scales and Periodicity by Atomic Size Related Descriptors ......... 325 4.9.1 Diamagnetic Susceptibility .............................................. 325 4.9.2 Atomic Polarizability ....................................................... 327 4.9.2.1 The Functional Formulation of Polarizability .......327
