1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
G3 and density functional theory investigations of the structures and energies of and their anions
Rent:
Rent this article for
USD
10.1063/1.2831770
/content/aip/journal/jcp/128/9/10.1063/1.2831770
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/9/10.1063/1.2831770

Figures

Image of FIG. 1.
FIG. 1.

Geometry, symmetry, and state specifications for and . Geometric parameters below each structure include those determined from optimizations (plain text), optimizations (in parentheses), values calculated by Gutsev and Ziegler (Ref. 7; in brackets), and in italics for experimental data from the NIST database (Ref. 14; in italics), where available. Bond length units are in angstrom.

Image of FIG. 2.
FIG. 2.

Geometry, symmetry, and state specifications for two equilibrium structures of and . Parameters listed as stated in Fig. 1. Top: Lowest energy structure; side view provided to define angles. Middle: The same for . Bottom: Higher energy structures for and .

Image of FIG. 3.
FIG. 3.

Geometry, symmetry, and state specifications for equilibrium structures of and . Parameters listed as stated in Fig. 1.

Image of FIG. 4.
FIG. 4.

Geometry, symmetry, and state specifications for two equilibrium structures of and . Side views provided for clarity. Parameters listed as stated in Fig. 1. Top two structures: neutral and related anion. Bottom two structures: neutral and related anion. Notation in bracket indicates literature structure for neutral molecule was .

Image of FIG. 5.
FIG. 5.

Geometry, symmetry, and state specifications for two equilibrium structures of SFCl and . Parameters listed as stated in Fig. 1. Anion symmetry and state specifications were dependent on computational method. Highest level of theory predicts slightly bent structure.

Image of FIG. 6.
FIG. 6.

Alternations in (squares) and (circles) from G3 (solid symbols) and (open symbols).

Image of FIG. 7.
FIG. 7.

Comparison and G3 and computed electron affinities for (squares) and (circles) molecules. Plotted is the difference in electron affinities (B3LYP minus G3) vs total number of halogens in the molecule.

Tables

Generic image for table
Table I.

Computed energies of neutral and anionic species.

Generic image for table
Table II.

Vibrational frequencies for optimized geometries and frequency change upon attachment of an electron.

Generic image for table
Table III.

Change in atomic charges upon electron attachment to .

Generic image for table
Table IV.

Adiabatic electron affinities for .

Generic image for table
Table V.

S–Cl and S–F bond dissociation energies for (, G3) eV.a

Generic image for table
Table VI.

Computed molecular properties.

Loading

Article metrics loading...

/content/aip/journal/jcp/128/9/10.1063/1.2831770
2008-03-06
2014-04-21
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: G3 and density functional theory investigations of the structures and energies of SFnCl(n=0–5) and their anions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/9/10.1063/1.2831770
10.1063/1.2831770
SEARCH_EXPAND_ITEM