Static second hyperpolarizability of inverse sandwich compounds (M1–C5H5–M2) of alkali (M1 = Li, Na, K) and alkaline earth metals (M2 = Be, Mg, Ca)

2018 ◽  
Vol 20 (19) ◽  
pp. 13331-13339 ◽  
Author(s):  
Kaushik Hatua ◽  
Avijit Mondal ◽  
Prasanta K. Nandi
Keyword(s):  
Charge Transfer ◽  
Alkali Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Sandwich Complexes ◽  
Second Hyperpolarizability ◽  
Sandwich Compounds

In the investigated inverse sandwich complexes, charge transfer from alkali metal (M1) led to aromatically stabilized Cp ring, which prevented further charge transfer from the alkaline earth metal (M2).

Effect of alkaline earth metal at the single wall CNT mouth on the electronic structure and second hyperpolarizability

2016 ◽  
Vol 15 (05) ◽  
pp. 1650040 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Electronic Structure ◽  
Metal Atom ◽  
Ground State ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Longitudinal Component ◽  
Alkaline Earth Metals ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
Two State Model

In the present work, electronic structure and second hyperpolarizability of a number of alkaline earth metals (M [Formula: see text] Be, Mg and Ca) complexes with carbon nanotube (CNT) has been studied by using different DFT functional. The complexes have sufficient thermal stability. Significant amount of charge transfer from metal to CNT results in stronger ground state polarization. The second hyperpolarizability obtained at different DFT functional (BHHLYP, CAM-B3LYP, B2PLYP, [Formula: see text]B97XD) showed a consistent trend. The magnitude of second hyperpolarizability of M@CNT[3,0] complexes enhances rather appreciably when a second metal atom is introduced into other mouth position. The longitudinal component of second hyperpolarizability of M@CNT[3,0]@M complexes increases with increasing size of metal atom. The magnitude of second hyperpolarizability of Ca@CNT[3,0]@Ca complex is comparable with Fe([Formula: see text]-C[Formula: see text]B[Formula: see text]. However, widening/lengthening of CNT markedly reduces the cubic responses. The two state model can qualitatively explain the variation of second hyperpolarizability.

Static second hyperpolarizability of Λ shaped alkaline earth metal complexes

2014 ◽  
Vol 13 (05) ◽  
pp. 1450039 ◽  
Author(s):  
Kaushik Hatua ◽  
Prasanta K. Nandi
Keyword(s):  
Metal Complexes ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Transition Energy ◽  
Earth Metal ◽  
Alkaline Earth Metals ◽  
Basis Set ◽  
Alkaline Earth Metal ◽  
Second Hyperpolarizability ◽  
The Stability

A number of Λ shaped complexes of alkaline earth metals Be , Mg and Ca with varying terminal groups have been considered for the theoretical study of their second hyperpolarizability. The chosen complexes are found to be sufficiently stable and for a chosen ligand the stability decreases in the order: Be -complex > Ca -complex > Mg -complex. The calculated results of second hyperpolarizability obtained at different DFT functionals for the 6-311++G(d,p) basis set are found to be fairly consistent. The Λ shaped ligands upon complex formation with metals lead to strong enhancement of second hyperpolarizability. The highest magnitude of cubic polarizability has been predicted for the metal complex having > C ( C 2 H 5)2 group. For a chosen ligand, the magnitude of second hyperpolarizability increases in the order Be -complex < Mg -complex < Ca -complex which is the order of increasing size and electropositive character of the metal. The variation of second hyperpolarizability among the investigated metal complexes has been explained in terms of the transition energy and transition moment associated with the most intense electronic transition.

Na1.7Li0.3BaZn7(TeO6)3: The first mixed alkali metal and alkaline earth metal zinc tellurate

2021 ◽  
Vol 123 ◽  
pp. 108363
Author(s):  
Ting Zhang ◽  
Jing-Jing Zheng ◽  
Shi-Chao Cheng ◽  
Jun-Wei Feng ◽  
Chun-Yan Bai
Keyword(s):  
Alkali Metal ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Mixed Alkali

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides:  Surprisingly Demanding Targets for High-Level ab Initio Procedures

2003 ◽  
Vol 107 (29) ◽  
pp. 5617-5630 ◽  
Author(s):  
Michael B. Sullivan ◽  
Mark A. Iron ◽  
Paul C. Redfern ◽  
Jan M. L. Martin ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Metal Oxides ◽  
Ab Initio ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Heats Of Formation ◽  
Alkaline Earth Metal ◽  
Alkaline Earth Metal Oxides ◽  
High Level
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