Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation–dihydrogen (M+–H2, where M = Li, Na, B ... View Full Text


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Article Info

DATE

2012-08-10

AUTHORS

Srimanta Pakhira, Chandan Sahu, Kaushik Sen, Abhijit K. Das

ABSTRACT

Structure, frequencies, H–H stretching frequency shifts, interaction energy, depth of the potential well and dissociation energy of the light cation–dihydrogen (M+–H2, where M = Li, Na, B, and Al) van der Waals complexes have been studied in detail using dispersion corrected double-hybrid and gradient-corrected density functional methods in conjunction with correlation consistent valence triple-ζ basis set. Equilibrium bond distance and dissociation energy agree very well with the experimental and theoretical values wherever available. The dissociation energies of Li+–H2, B+–H2, Na+–H2, and Al+–H2 van der Waals complexes calculated from the potential energy curves at mPW2PLYP-D/cc-pVTZ level are 4.83, 3.68, 2.42, and 1.25 kcal/mol, respectively, at a distances of 1.95, 2.25, 2.40, and 2.95 Å. Among all these complexes, Al+–H2 complex is comparatively less stable, as their dissociation energy as well as depth of the potential well are smaller compared to others complexes. The symmetry-adapted perturbation theory (SAPT) has been applied to quantify the nature of interactions. The SAPT results show that the contribution of dispersion and induction are significant, although electrostatic dominates. More... »

PAGES

549-558

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11224-012-0107-y

DOI

http://dx.doi.org/10.1007/s11224-012-0107-y

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1038160666


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