Table 2 Fragmentation channels, calculated dissociation limits, enthalpies of reaction (\(\Delta _r\)H) and kinetic energy release (KER) of SF6 fragmentation upon double ionization. The theoretical appearance energies (AE) taken from Lange et al.9 and experimental thermodynamic thresholds based on data from NIST23 are also shown.
From: Non-ergodic dissociative valence double ionization of SF6
Ion(s) | Neutral(s) | Dissociation limit (eV) | AE (eV)9 | \(\Delta _r\)H \(\hbox {(eV)}^{\text {a}}\) | \(\Delta _r\)H \(\hbox {(eV)}^{\text {b}}\) | KER \(\hbox {(eV)}^{\text {a}}\) | |
|---|---|---|---|---|---|---|---|
B3LYP | CCSD(T) | ||||||
\(\hbox {SF}_4^{2+}\) | F2 | 33.76 | 33.02 | 33.30 | 33.82 | 4.6 | |
2F | 35.08 | 34.46 | 34.99 | 35.17 | |||
\(\hbox {SF}_3^{2+}\) | F2 + F | 37.66 | 37.92 | 38.62 | 37.76 | ||
3F | 38.98 | 39.35 | 40.31 | 39.12 | |||
\(\hbox {SF}_2^{2+}\) | 2F2 | 37.90 | 38.39 | 39.16 | 38.01 | ||
F2 + 2F | 39.22 | 39.83 | 39.36 | ||||
\(\hbox {SF}_3^{+}\) + F+ | F2 | 37.03 | 36.19 | 34.23 | 37.13 | 33.86 | 1.36 |
2F | 38.35 | 37.63 | 35.91 | 38.48 | 35.50 | ||
\(\hbox {SF}_3^{+}\) + \(\hbox {F}_2^+\) | F | 31.50 | 31.76 | 32.30 | 31.60 | 32.14 | |
\(\hbox {SF}_2^{+}\) + F+ | F2 + F | 40.46 | 40.06 | 38.50 | 40.60 | 38.72 | |
3F | 41.77 | 41.50 | 40.18 | 41.96 | 40.37 | ||
\(\hbox {SF}_2^{+}\) + (\(^3\)P)F+ | F2 + F | 36.83 | 37.25 | 1.42 | |||
\(\hbox {SF}_5^{+}\) + F+ | 35.55 | 33.76 | 31.33 | 35.60 | 31.08 | 2.77 | |
\(\hbox {SF}_4^{+}\) + F+ | F | 38.17 | 37.32 | 35.34 | 38.27 | 35.81 | |
