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Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium

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Abstract

Present theoretical study involves the delta shape complexes of beryllium, magnesium, and calcium where the metal atom interacts perpendicularly with disubstituted acetylene. Most of the complexes are found to be fairly stable. The dependence of second-hyperpolarizability on the basis set with increasing polarization and diffuse functions has been examined which showed the importance of ‘f-type’ type polarization function for heavy metal (Mg, Ca) and ‘d-type’ polarization function for beryllium. Larger second hyperpolarizability has been predicted for complexes having significant ground state polarization and low lying excited states favoring strong electronic coupling. Transition energy plays the most significant role in modulating the second hyperpolarizability.

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Acknowledgments

(PKN) acknowledges the grant from UGC, Government of India under the Major Research Project (F. No. 42-339/2013 (SR) for carrying out this research work.

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  1. Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711103, India

    Kaushik Hatua & Prasanta K. Nandi

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  1. Kaushik Hatua
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Correspondence to Prasanta K. Nandi.

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Hatua, K., Nandi, P.K. Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium. J Mol Model 21, 254 (2015). https://doi.org/10.1007/s00894-015-2804-0

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