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Ionization induced relaxation in solvation structure: A comparison between and
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10.1063/1.2464109
/content/aip/journal/jcp/126/8/10.1063/1.2464109
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2464109

Figures

Image of FIG. 1.
FIG. 1.

(a) Plots of vertical ionization potential (VIP), adiabatic ionization potential (AIP), and local relaxation energy (LRE), against the cluster size. For each size, there are nine numbers, which are also listed in Tables I and II. (b) Plots of LRE against VIP, for and , which show the trend of increasing LRE with higher VIP.

Image of FIG. 2.
FIG. 2.

Comparison between structures with and without , with the oxygen atoms in red and hydrogen atoms in white. In 8I, the is between H18 and H13, with a distance of , while in 10H, the is between H30 and H22, with a distance of . The LRE value for each of these two structures is the largest for and for , respectively. While keeping the other molecules unchanged (shown as stick models) and slightly flipping the orientation of the two top molecules (shown as stick and ball model), the is broken in 8A and 10E. Although the change in relative stability is fairly small, the change in LRE is very large, as shown in Table I.

Image of FIG. 3.
FIG. 3.

Representative structures for . Among the nine isomers, the LRE value is the largest for 20F and 20I, and smallest for 20G and 20H. But the is now a universal feature among all isomers, and as a result the fluctuation in the LRE value is significantly reduced.

Tables

Generic image for table
Table I.

The calculated relative energy , local relaxation energy (LRE), vertical IP (VIP), and adiabatic IP (AIP) for clusters, with , 10, 16, and 20. For , 10, and 16, the structures with the lowest LRE do not have the features, while the structures with the largest LRE do. For VIP, the values previously obtained by Tsurusawa and Iwata in Ref. 29 were for , for , for , and for .

Generic image for table
Table II.

The calculated relative energy , local relaxation energy (LRE), vertical IP (VIP), and adiabatic IP (AIP) for clusters, with .

Generic image for table
Table III.

Comparison between the LRE values calculated at the and levels. The clusters with the largest and the smallest LRE are chosen for comparison with and 5.

Generic image for table
Table IV.

Calculated solvent-solvent and solute-solvent interaction energy, with .

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/content/aip/journal/jcp/126/8/10.1063/1.2464109
2007-02-22
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ionization induced relaxation in solvation structure: A comparison between Na(H2O)n and Na(NH3)n
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/8/10.1063/1.2464109
10.1063/1.2464109
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