Electronic structures and second hyperpolarizabilities of alkaline earth metal complexes end-capped with NA2 (A = H, Li, Na)
作者： Paramita Banerjee , Prasanta K. Nandi
DOI: 10.1039/C5CP07661G
关键词: Hyperpolarizability 、 State model 、 Crystallography 、 Magnesium 、 Alkaline earth metal 、 Chemistry 、 Calcium 、 Ground state
摘要: The ground state structures and NLO properties of a number alkaline earth metal complexes end-capped with NA2 groups (A = H, Li, Na) are calculated by employing the CAM-B3LYP, wB97XD B2PLYP functionals along MP2 CCSD(T) for 6-311++G(d,p), 6-311++G(3df,3pd), aug-cc-pVTZ, aug-pc-2 Hypol basis sets. found to be significantly stable. magnitude second hyperpolarizability enhances appreciably increase in magnesium calcium atoms chain, which has been indicated power law dependence γ + bnc c values ranging from 2.4–4.3 Mg 2.4–3.7 Ca complexes, respectively. largest second-hyperpolarizability (109 au) is obtained complex Ca7(NNa2)2 at CAM-B3LYP level. two model used explain variation hyperpolarizabilities.
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