title: Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium.
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.
authors.affiliation: Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711103, India.
authors.forename: Kaushik
authors.initials: K
authors.lastname: Hatua
authors.affiliation: Department of Chemistry, Indian Institute of Engineering Science and Technology, Shibpur, Howrah, 711103, India. nandi_pk@yahoo.co.in.
authors.forename: Prasanta K
authors.initials: PK
authors.lastname: Nandi
mesh_terms: D000114:Acetylene / Q000737:chemistry*; D001608:Beryllium / Q000737:chemistry*; D002118:Calcium / Q000737:chemistry*; D008274:Magnesium / Q000737:chemistry*; D008962:Models, Theoretical
chemical_list: D008274:Magnesium; D000114:Acetylene; D001608:Beryllium; D002118:Calcium
keywords: Basis set effect; Delta shaped disubstituted acetylene complex; Ground state polarization; Second hyperpolarizability; Two state model