Study of structures, energies and vibrational frequencies of (O-2)(n)(+) (n=2-5) clusters by GGA and meta-GGA density functional methods
Data(s) |
2015
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Resumo |
Using Generalized Gradient Approximation (GGA) and meta-GGA density functional methods, structures, binding energies and harmonic vibrational frequencies for the clusters O-4(+), O-6(+), O-8(+) and O-10(+) have been calculated. The stable structures of O-4(+), O-6(+), O-8(+) and O-10(+) have point groups D-2h, D-3h, D-4h, and D-5h optimized on the quartet, sextet, octet and dectet potential energy surfaces, respectively. Rectangular (D-2h) O-4(+) has been found to be more stable compared to trans-planar (C-2h) on the quartet potential energy surface. Cyclic structure (D-3h) of CA cluster ion has been calculated to be more stable than other structures. Binding energy (B.E.) of the cyclic O-6(+) is in good agreement with experimental measurement. The zero-point corrected B.E. of O-8(+) with D4h symmetry on the octet potential energy surface and zero-point corrected B.E. of O-10(+) with D-5h symmetry on the dectet potential energy surface are also in good agreement with experimental values. The B.E. value for O-4(+) is close to the experimental value when single point energy is calculated by Brueckner coupled-cluster method, BD(T). (C) 2014 Elsevier B.V. All rights reserved. |
Formato |
application/pdf |
Identificador |
http://eprints.iisc.ernet.in/51218/1/com_the_che-1056_24_2015.pdf Khanal, Govinda Prasad and Parajuli, Rajendra and Arunan, Elangannan and Yamabe, Shinichi and Hiraoka, Kenzo and Torikai, Eiko (2015) Study of structures, energies and vibrational frequencies of (O-2)(n)(+) (n=2-5) clusters by GGA and meta-GGA density functional methods. In: COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1056 . pp. 24-36. |
Publicador |
ELSEVIER SCIENCE BV |
Relação |
http://dx.doi.org/10.1016/j.comptc.2014.12.022 http://eprints.iisc.ernet.in/51218/ |
Palavras-Chave | #Inorganic & Physical Chemistry |
Tipo |
Journal Article PeerReviewed |