Background
Nalewajski, Roman Franciszek was born on September 12, 1947 in Gdynia, Gdansk, Poland. Son of Franciszek Nalewajski and Otylia Sontowska.
(Charge Sensitivity Analysis (CSA) represents a linear res...)
Charge Sensitivity Analysis (CSA) represents a linear response treatment of molecular systems, based upon the chemical potential and hardness/softness concepts established within density functional theory (DFT). Recently, it has been shown to provide an attractive framework leading to novel approaches to chemical reactivity of open systems. The monograph presents the conceptual and methodological basis of the CSA covering its DFT roots, alternative resolutions and representations, sensitivities of closed and open atomic and molecular systems, charge stability criteria and relaxational effects due to the system environment, and the maximum hardness principle, as well as alternative collective modes of charge redistribution. The CSA interaction energy in donor-acceptor systems is investigated in the second order approximation. In particular, the relaxational contributions to the chemical potential, hardness and softness quantities are examined and their physical implications are summarized. The charge sensitivity concepts for reactive systems include: one- and two- reactant reactivity criteria, mapping relations between equilibrium displacements in the electron population and nuclear position spaces, the intersecting state model of charge transfer processes, intermediate hardness decoupling modes and the minimum energy co-ordinates, all defined in the electron population space. Miscellaneous topics cover the CSA models of the chemical bond, aspects of the orbitally resolved theory, a role of frontier orbitals, and relation between local softness and chemical valence concepts. The conceptual developments are illustrated using recent qualitative and quantitative results on selected molecules, catalytic clusters and chemisorption systems. The CSA description is shown to connect directly to intuitive concepts and rules of chemistry, for example, those related to interactions between hard/soft acids and bases.
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Nalewajski, Roman Franciszek was born on September 12, 1947 in Gdynia, Gdansk, Poland. Son of Franciszek Nalewajski and Otylia Sontowska.
Master of Science in Chemical Engineering summa cum laude, Technology University, Gdansk, 1970. Doctor of Philosophy in Chemistry, Jagiellonian University, Cracow, Poland, 1974. Doctor of Science, Jagiellonian University, Cracow, Poland, 1980.
Instructor, Jagiellonian U., Cracow, 1974-1980; research fellow, U. North Carolina, Chapel Hill, 1976-1978; assistant professor Chemistry, Jagiellonian U., Cracow, 1980-1985; associate professor Chemistry, Jagiellonian U., Cracow, 1985-1991; professor Chemistry, Jagiellonian U., Cracow, since 1991. Visiting professor Chemistry U. Waterloo (Canada), 1981-1982, University Texas, Austin, 1982, 83, U. Hannover (Germany), 1991, U. Coimbra (Portugal), 1992, 93;head department Theoretical Chemistry, Jagiellonian U., Cracow, 1984-1988, vice-dean faculty of Chemistry, 1987-1993. Head department Computational Chemistry, since 1988.
(Charge Sensitivity Analysis (CSA) represents a linear res...)