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Mulliken’s definition of electronegativity

This is true for our procedure for calculating partial atomic charges in a-bonded molecules (16). The method starts from Mulliken s definition of electronegativity, x> derived from atomic ionization potentials, IP, and electronegativities, EA (Equation 3)(17). [Pg.263]

E(Z, N) — E(Z, N— 1), that is from an ionization potential. Indeed it has already been seen in Section 7 that, for a neutral atom, n is in magnitude approximately half the ionization potential, for the case when the electron affinity is sufficiently small to be neglected. Mulliken s definition of electronegativity, namely... [Pg.134]

Equation [33] is Mulliken s definition of electronegativity, so the linear coefficient in the Taylor series is the electronegativity of the atom. Mulliken s definition is consistent with other electronegativity scales. The second-order coefficient, j J, is the hardness of the atom, For semiconductors, the hardness is half the band gap, and r] is an important property in inorganic and acid-base chemistry. " Physically, IP - EA is the energy required to transfer an electron from one atom to another atom of the same type,... [Pg.107]

This definition of hardness is related to Mulliken s definition of electronegativity, called absolute electronegativity by Pearson ... [Pg.187]

Using Mulliken s definition, the electronegativity of chlorine is greater than that of oxygen, and fluorine is still the most electronegative element. We can convert to the Pauling scale by dividing each of the above by 230 kJ/mol. [Pg.265]

Momany s idea has led to a new definition of atomic charges. It would be possible to write volumes about atomic charges (AC), a concept that has no a precise definition in QM formalism, but is of extreme utility in practical applications. Many definitions of AC are based on manipulations of the molecular wave function, as, for example, the famous Mulliken charges. Other definitions are based on different analyses of the QM definition of the charge density, as for example Bader s charges.There are also charges derived from other theoretical approaches, such as the electronegativity equalization, or from experimental values, such as from the vibrational polar tensors. [Pg.444]


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