caa a22 4500 605512140 CHVBK 20210128100654.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00894-015-2804-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2804-0 Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium [Elektronische Daten] [Kaushik Hatua, Prasanta Nandi] 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. Springer-Verlag Berlin Heidelberg, 2015 Basis set effect nationallicence Delta shaped disubstituted acetylene complex nationallicence Ground state polarization nationallicence Second hyperpolarizability nationallicence Two state model nationallicence Hatua Kaushik Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India aut Nandi Prasanta Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-9 1610-2940 21:10<1 2015 21 894 https://doi.org/10.1007/s00894-015-2804-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2804-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Hatua Kaushik Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India aut NATIONALLICENCE 700 1- Nandi Prasanta Department of Chemistry, Indian Institute of Engineering Science and Technology, 711103, Shibpur, Howrah, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/10(2015-10-01), 1-9 1610-2940 21:10<1 2015 21 894