Study of structures, energies and vibrational frequencies of (O2)n+ (n=2–5) clusters by GGA and meta-GGA density functional methods

Khanal, Govinda Prasad ; Parajuli, Rajendra ; Arunan, Elangannan ; Yamabe, Shinichi ; Hiraoka, Kenzo ; Torikai, Eiko (2015) Study of structures, energies and vibrational frequencies of (O2)n+ (n=2–5) clusters by GGA and meta-GGA density functional methods Computational and Theoretical Chemistry, 1056 . pp. 24-36. ISSN 2210271X

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Official URL: http://doi.org/10.1016/j.comptc.2014.12.022

Related URL: http://dx.doi.org/10.1016/j.comptc.2014.12.022

Abstract

Using Generalized Gradient Approximation (GGA) and meta-GGA density functional methods, structures, binding energies and harmonic vibrational frequencies for the clusters O4+, O6+, O8+ and O10+ have been calculated. The stable structures of O4+, O6+, O8+ and O10+ have point groups D2h, D3h, D4h and D5h optimized on the quartet, sextet, octet and dectet potential energy surfaces, respectively. Rectangular (D2h) O4+ has been found to be more stable compared to trans-planar (C2h) on the quartet potential energy surface. Cyclic structure (D3h) of O6+ cluster ion has been calculated to be more stable than other structures. Binding energy (B.E.) of the cyclic O6+ is in good agreement with experimental measurement. The zero-point corrected B.E. of O8+ with D4h symmetry on the octet potential energy surface and zero-point corrected B.E. of O10+ with D5h symmetry on the dectet potential energy surface are also in good agreement with experimental values. The B.E. value for O4+ is close to the experimental value when single point energy is calculated by Brueckner coupled-cluster method, BD(T).

Item Type:Article
Source:Copyright of this article belongs to Elsevier B.V.
Keywords:Oxygen cluster cations, M05-2X, M06-2X, Dissociation energy, Spin multiplicity, Harmonic vibrational frequency
ID Code:131062
Deposited On:02 Dec 2022 09:28
Last Modified:02 Dec 2022 09:28

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