Sarkar, Utpal ; Chattaraj, Pratim Kumar (2021) Conceptual DFT based electronic structure principles in a dynamical context Journal of the Indian Chemical Society, 98 (7). p. 100098. ISSN 00194522
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Official URL: http://doi.org/10.1016/j.jics.2021.100098
Related URL: http://dx.doi.org/10.1016/j.jics.2021.100098
Abstract
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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V |
| Keywords: | QFDFT;Confinement;Reactivity;Collision;Electric field |
| ID Code: | 133468 |
| Deposited On: | 29 Dec 2022 03:49 |
| Last Modified: | 29 Dec 2022 03:49 |
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