Mondal, Sukanta ; Chattaraj, Pratim Kumar (2014) Stability and structural dynamics of clusters Chemical Physics Letters, 593 . pp. 128-131. ISSN 00092614
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Official URL: http://doi.org/10.1016/j.cplett.2013.12.080
Related URL: http://dx.doi.org/10.1016/j.cplett.2013.12.080
Abstract
Prompted by a recent Letter (Brito et al., 2013) [9], stability and dynamics of the cyclic and linear clusters are studied. CASSCF is used over coupled cluster and other single reference methods on the basis of T1 diagnostic. Ab initio molecular dynamics (ADMP) study reveals the fate of cyclic and linear clusters up to 3.25 ps. Total energy and conceptual density functional theory based reactivity descriptors, hardness and electrophilicity vary with time during simulation. Energy, hardness and electrophilicity trajectories help to understand the structural dynamics of clusters.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier B.V |
| ID Code: | 133733 |
| Deposited On: | 30 Dec 2022 05:04 |
| Last Modified: | 30 Dec 2022 05:04 |
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