Part II. Ionization energies, hardness, softness, and absolute electronegativity of heteronuclear and homonuclear diatomic molecules by the CBS-QB3 and G3B3 methods

Newer anticonvulsants: Lamotrigine

“…IP is the amount of energy required to remove an electron from its valence state. Our results on IP match well with the available experimental and other theoretical results 15, 17, 18, 20, 37–43. For example, we obtained the values of IP for H 2 , N 2 , and O 2 as 16.210, 15.334, and 11.566 eV, respectively, which agree well with the corresponding experimental values of 15.427, 15.581, and 12.071 eV by Liang et al 39, 40 and theoretical values of 15.5 and 12.05 eV for N 2 and O 2 respectively.…”

Interesting periodic variations in physical and chemical properties of homonuclear diatomic molecules

“…IP is the amount of energy required to remove an electron from its valence state. Our results on IP match well with the available experimental and other theoretical results [15,17,18,20,[37][38][39][40][41][42][43] [41]. We observe that the values of IP are maximum for noble gas diatomic molecules and minimum for alkali metal diatomic molecules in a row of the periodic table.…”

Organic-Inorganic Hybrid Nanoparticles for Bacterial Inhibition: Synthesis and Characterization of Doped and Undoped ONPs with Ag/Au NPs

“…Density of states (DOS) was determined by Energy-DFT for both LA and LA-Ag complex; the results ( Figure 11 ) show that a close energy gap for orbitals was observed for LA-Ag and wider for LA. For LA, with a high density of states, the individual electronic states are fused to form a wide band above LUMO + 3 levels, while for LA-Ag, there are orbitals involved in bonding with the metal ( Figure 12 ) [ 77 , 78 ], so only a few independent states appeared, yielding a small energy gap at high energy (E = 3.8 eV, LUMO + 15).…”