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Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C 24 isomers, including a novel isomer with D 2d symmetry

Comparison between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for quantum mechanical calculations of polarizability and IR-NMR spectra in C 24 isomers, including a novel isomer with D 2d symmetry

 Title

Futtaim Alhanzal

Nabil Joudieh

Khansaa Hussein

Nidal Chamoun

 Authors

 

 

Nano-Structures & Nano-Objects

 

  Source title

2352-507X

  ISSN 
D1 Q 

https://www.researchgate.net/publication/373595208_Comparison_between_PBE-D3_B3LYP_B3LYP-D3_and_MP2_Methods_for_quantum_mechanical_calculations_of_polarizability_and_IR-NMR_spectra_in_C_24_isomers_including_a_novel_isomer_with_D_2d_symmetry

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In this study, we have performed a comprehensive theoretical analysis of C 24 isomers in the gaseous phase using the PBE-D3/cc-pVTZ, B3LYP/cc-pVTZ, B3LYP-D3/cc-pVTZ and MP2/6-31G methods. We have also considered the basis set cc-pVTZ for the MP2 method, and carried out optimized (single point) calculations in three isomers (in the remaining two isomers where the convergence was too time consuming) in order to reveal the potentiality of the method. Our investigation covered a wide range of properties, including geometry optimizations, chemical stability, polarizabilities, nuclear screening constants, Fermi (FE), gap (GE) and atomization energies (AE), thermodynamic analysis, reactivity index, as well as IR and NMR spectra. These calculations were performed for the ring (D 12h), sheet (D 6h) and two cage (D 6d and O h) configurations. Interestingly, we also proposed a new structure, the bracelet (D 2d) arrangement, which appeared

 Abstract

 



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