Matrix Infrared Spectra and Electronic Structure Calculations of Linear Alkaline Earth Metal Di-isocyanides CNMNC, Ionic (NC)M(NC) Bowties, and Ionic (MNC)2 Rings

2019 ◽  
Vol 123 (17) ◽  
pp. 3743-3760 ◽  
Author(s):  
Lester Andrews ◽  
Han-Gook Cho ◽  
Wenjie Yu ◽  
Xuefeng Wang
Keyword(s):  
Electronic Structure ◽  
Infrared Spectra ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Electronic Structure Calculations ◽  
Alkaline Earth Metal ◽  
Structure Calculations

The electronic structure of alkaline earth metal sulfides

1982 ◽  
Vol 23 (1) ◽  
pp. 68-71
Author(s):  
S. S. Mikhailova ◽  
G. V. Vol'f ◽  
I. V. Gribov ◽  
L. D. Finkel'shtein
Keyword(s):  
Electronic Structure ◽  
Alkaline Earth ◽  
Earth Metal ◽  
Metal Sulfides ◽  
Alkaline Earth Metal

scholarly journals Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations

2016 ◽  
Vol 55 (4) ◽  
pp. 1702-1714 ◽  
Author(s):  
Zongtang Fang ◽  
K. Sahan Thanthiriwatte ◽  
David A. Dixon ◽  
Lester Andrews ◽  
Xuefeng Wang
Keyword(s):  
Electronic Structure ◽  
Infrared Spectra ◽  
Electronic Structure Calculations ◽  
Structure Calculations

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.

Reactions of laser-ablated U atoms with (CN)2: infrared spectra and electronic structure calculations of UNC, U(NC)2, and U(NC)4 in solid argon

2015 ◽  
Vol 51 (18) ◽  
pp. 3899-3902 ◽  
Author(s):  
Yu Gong ◽  
Lester Andrews ◽  
Benjamin K. Liebov ◽  
Zongtang Fang ◽  
Edward B. Garner, III ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Infrared Spectra ◽  
Electronic Structure Calculations ◽  
Solid Argon ◽  
Structure Calculations

Reactions of laser-ablated U atoms with (CN)2 produce the isocyanides UNC, U(NC)2, and U(NC)4 and not the corresponding cyanides.

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