Spectroscopic predictions for alkali-atom-alkali-halide reaction intermediates

Thompson, Jacob; Child, M. S.

doi:10.1016/0009-2614(89)87259-8

Cited by 7 publications

(2 citation statements)

References 9 publications

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“…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.…”

Section: Comparing Interactions Of Mg N O N and Lif With H And LI At...mentioning

confidence: 99%

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

Boldyrev

Simons

1996

J. Phys. Chem.

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The electronic structures and chemical reactivities (toward H, Li, Li 2 , and H 2 ) are examined for small (MgO) n clusters. It is postulated that decreases in the clusters' reactivity toward the above prototypical species as the cluster size (n) increases is related to the decrease in valence unsaturation that accompanies increases in n. Further, it is suggested that the known high reactivity of MgO powder and crystal is likely related to surface or defect sites that possess high levels of valence unsaturation.

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Section: Comparing Interactions Of Mg N O N and Lif With H And LI At...mentioning

confidence: 99%

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

Boldyrev

Simons

1996

J. Phys. Chem.

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“…Only a few theoretical results are available for K 2 X (X = F, Cl, Br, I) clusters . Schreyer has used the term ‘hypervalent’ for type M n X clusters and the term ‘hyperpotassium’ for K 2 X clusters (or molecules).…”

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confidence: 99%

Ionization energies of K₂X (X = F, Cl, Br, I) clusters

Veličković

Veljković

Perić-Grujić

et al. 2011

Rapid Comm Mass Spectrometry

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The electronic structure and properties of dipotassiummonohalides are important for understanding the unique physical and chemical behavior of M(n)X systems. In the present study, K(2) X (here X=F, Cl, Br, I) clusters were generated in the vapor over salts of the corresponding potassium halide, using a magnetic sector thermal ionization mass spectrometer. The ionization energies obtained for K(2)F, K(2)Cl, K(2)Br, and K(2)I molecules were 3.82 ± 0.1 eV, 3.68 ± 0.1 eV, 3.95 ± 0.1 eV, and 3.92 ± 0.1, respectively. These experimental values of ionization energies for K(2) X (X=F, Br, and I) are presented for the first time. The ionization energy of K(2)Cl determined by thermal ionization corresponds to previous results obtained by photoionization mass spectrometry, and it agrees with the theoretical ionization energy calculated by the ab initio method. The presently obtained results support previous theoretical predictions that the excess electron in dipotassiummonohalide clusters is delocalized over two potassium atoms, which is characteristic for F-center clusters.

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