Conceptual DFT based electronic structure principles in a dynamical context

Utpal Sarkar

doi:10.1016/j.jics.2021.100098

Conceptual DFT based electronic structure principles in a dynamical context

2021-07-01

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Utpal Sarkar

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Pratim Kumar Chattaraj *

DOI：10.1016/j.jics.2021.100098

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Abstract

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Within the context of quantum fluid density functional theory diverse processes simulating a chemical reaction like interaction of an atom or a molecule with an externally applied electric or magnetic field or its collision with a proton have been analyzed in a dynamical situation. The changes produced in the chemical reactivity parameters namely chemical potential, hardness, polarizability during such processes have been identified and discussed. In addition, confinement is also introduced to observe the necessary variation in the different reactivity parameters.

Keywords:

QFDFT

Confinement

Reactivity

Collision

Electric field

Conceptual DFT based electronic structure principles in a dynamical context

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