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.
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Acknowledgments
Srimanta Pakhira thanks Amit Chakraborty, Department of Theoretical Physics (IACS), for his assistance. Kaushik Sen and Chandan Sahu are grateful to the Council of Scientific and Industrial Research (CSIR), Government of India, for providing research fellowships. We thank Professor Prasanta Kumar Mukherjee, Ramkrishna Mission Vivekananda University, Belur Math, for his valuable suggestions. Thanks are also due to the reviewer for his constructive comments and suggestions to improve the manuscript.
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Pakhira, S., Sahu, C., Sen, K. et al. Dispersion corrected double high-hybrid and gradient-corrected density functional theory study of light cation–dihydrogen (M+–H2, where M = Li, Na, B and Al) van der Waals complexes. Struct Chem 24, 549–558 (2013). https://doi.org/10.1007/s11224-012-0107-y
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DOI: https://doi.org/10.1007/s11224-012-0107-y