By Swapan Kumar Ghosh, Pratim Kumar Chattaraj

Ideas and strategies in glossy Theoretical Chemistry: digital constitution and Reactivity , the 1st ebook in a two-volume set, makes a speciality of the constitution and reactivity of platforms and phenomena. a brand new addition to the sequence Atoms, Molecules, and Clusters, this booklet deals chapters written via specialists of their fields. It permits readers to benefit how recommendations from ab initio quantum chemistry and density sensible conception (DFT) can be utilized to explain, comprehend, and expect digital constitution and chemical reactivity. This publication covers quite a lot of topics, together with discussions at the following subject matters: DFT, relatively the sensible and conceptual elements Excited states, molecular electrostatic potentials, and intermolecular interactions common theoretical elements and alertness to molecules Clusters and solids, digital rigidity, and electron affinity distinction the knowledge thought and the virial theorem New periodic tables The function of the ionization power even though many of the chapters are written at a degree that's obtainable to a senior graduate pupil, skilled researchers also will locate fascinating new insights in those specialists’ views. This entire ebook presents a useful source towards knowing the complete gamut of atoms, molecules, and clusters.

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Additional info for Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set: Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity

Sample text

4 Rational Function Approximation........................................ 3 Weizsäcker-Based Functionals............................................................ 4 Corrected Weizsäcker-Based Functionals........................................... 1 Weizsäcker Plus Thomas–Fermi Functionals....................... 2 Enhancement Factors from Pauli Potential.......................... 4 Two-Point Approximate Orbital-Free Kinetic Energy Functionals................ 1 Functionals Based on Noninteracting Response Kernel.....................

I could see myself also in literature or medicine or biology or physics. However, even though my father was a legendary An Interview with B. M. Deb xxxv teacher of mathematics, I never saw myself as a mathematician. An encounter with a highly charismatic teacher of chemistry put me into chemistry at Presidency College, Kolkata. I began to love the subject because of its allencompassing nature. I was seriously thinking about going into experimental chemistry. It was a distinguished polymer chemist who advised me to pursue my doctoral studies with Professor C.

3 Momentum Density Models................................................. 4 Quasi-Probability Distribution Models................................. 5 Local Kinetic Energy Models............................................... 6 Local Temperature Models................................................... 7 Other Approaches................................................................. 3 One-Point Approximate Orbital-Free Kinetic Energy Functionals................ 1 Thomas–Fermi–Based Functionals.....................................................

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