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.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Hatua K,Nandi PKdoi
10.1007/s00894-015-2804-0subject
Has Abstractpub_date
2015-10-01 00:00:00pages
254issue
10eissn
1610-2940issn
0948-5023pii
10.1007/s00894-015-2804-0journal_volume
21pub_type
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