Electrodonating and electroaccepting powers

被引:611
作者
Gazquez, Jose L.
Cedillo, Andres
Vela, Alberto
机构
[1] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Div Ciencias Basicas & Ingn, Mexico City 09340, DF, Mexico
[2] Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Dept Quim, Mexico City 07000, DF, Mexico
关键词
D O I
10.1021/jp065459f
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
By introducing an electron bath that represents the chemical environment in which a chemical species is immersed, and by making use of the second-order Taylor series expansions of the energy as a function of the number of electrons in the intervals between N - 1 and N, and N and N + 1, we show that the electrodonating (omega(-)) and the electroaccepting (omega(+)) powers may be defined as omega(-/+) = (mu(-/+))(2)/2 eta(-/+), where mu(-/+) are the chemical potentials and eta(-/+) are the chemical hardnesses, in their corresponding intervals. Approximate expressions for omega(-) and omega(+) in terms of the ionization potential I and the electron affinity A are established by assuming that eta(-) = eta(+) = eta = mu(+) - mu(-). The functions omega(-/+) (r) = omega(-/+)f (-/+)(r), where f (-/+)(r) are the directional Fukui functions, derived from a functional Taylor series for the energy functional truncated at second order, represent the local electrodonating and electroaccepting powers.
引用
收藏
页码:1966 / 1970
页数:5
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