On the optical absorption spectrum of Na2Cl

Ionization energies of hypervalent Li2F, Li2Cl and Na2Cl molecules obtained by surface ionization electron impact neutralization mass spectrometry

“…The ionization energies (IE) agree with theoretical ionization energies calculated by ab initio methods,1 supporting the theoretical prediction that Li 2 F has a hyperlithiated configuration in which the odd electron delocalizes over the two lithiums and with photoionization measurement 2. The first ionization energy of Na 2 Cl was experimentally confirmed earlier3–7 and for Li 2 Cl as well 8. We have developed and used this new approach for the problem—in the present work ions were first formed by surface ionization, followed by electron attachment (neutralization).…”

Water Adsorption and Reactions on Small Sodium Chloride Clusters

“…(a) Doped Sodium Chloride Clusters: Na 4 Cl m (OH), m = 2, 3, and Na 4 Cl 2 (OH) 2 . The energetics and structures of finite stoichiometric and nonstoichiometric (excess electron) alkali halide clusters have been the subjects of intensive studies. − Investigations of single and multiple F-centers in such systems, as the finite-size analogues of their well-known bulk color center counterparts, revealed interesting aspects pertaining to modes of localization of excess electrons in finite ionic systems. − Particularly pertinent to our current studies is the finding that the excess electron(s) in nonstoichiometric clusters (i.e., Na n Cl m with m < n ) localize in the vacancy created by the removal of the halogen (Cl) atom, playing a “substitutional” role and maintaining the overall cuboid structure of the corresponding stoichiometric cluster (i.e., Na n Cl n ).…”

“…In addition to their relevance in atmospheric and meterological studies, as well as investigations of interstellar dust grains, studies of the interactions of water with salt surfaces and salt crystallites provide the opportunity to explore the properties of a highly polar molecule in a nonuniform electric field. Furthermore, investigations of such systems are of significance for understanding the nature of defects in finite ionic crystals − and the role of color centers (F centers) in promoting certain heterogeneous reactions involving water molecules …”

Why Are (MgO)n Clusters and Crystalline MgO So Reactive?

“…Li 2 F, Li 2 Cl, Na 2 F, Na 2 Cl, Cs 2 F, and Cs 2 Cl have also been the subject of theoretical and experimental studies. − While MgO and BeO reacting with Li form a very strongly bound MgOLi and BeOLi, the valence isoelectronic alkali-metal halides (Hal) reacting with alkali atoms (Alk) form relatively weakly bound Alk 2 Hal molecules ( D e < 34 kcal/mol 38 ), where the atomic charge distributions are close to Alk 2 + and Hal - . In other words, the extra alkali atom does not form an additional bond with the halogen but rather reacts with the first alkali atom; hence, the electronic structures of these molecules are completely different from those of the isoelectronic MgOLi, BeOLi, etc.…”