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References in periodicals archive ?
Caption: Figure 7: Thermodynamic energies of Jn: bond dissociation energy (in kJ/mol), ionization potential of Jn (in kJ/mol), and proton affinities (in kJ/mol) at B3LYP/6-31+G(d,p) level in gas phase.
Instead, other trends in the table such as those seen in the actual numerical values of ionization potentials are more helpful.
The last equation may be rewritten in terms of the observational quantities, as the ionization potential (IP) and electronic affinity (EA) of the involved eigen-energies of ith (i = 1, 2, 3) order
Finally, the ionization potential, the number of filled molecular orbitals, and the molecular weight of 4 water molecules, cellobiose, and cellobiose + 4 water molecules are listed.
Calculated parameters [A.sub.1] [A.sub.2] structure structure Energy (au.) -608.87241 -608.17952 Dipole moment (D) +7.0087 +7.1474 Ionization potential (au.) +0.06986 -0.09079 Electron affinity (au.) -0.03579 -0.18103 Calculated parameters [B.sub.1] [B.sub.2] structure structure Energy (au.) -608.86822 -608.18952 Dipole moment (D) +7.4066 +7.3413 Ionization potential (au.) +0.06698 -0.08519 Electron affinity (au.) -0.03942 -0.18641 Table 2: Rate constants for the oxidation of 3-fsa and 5-fsa with KMn[O.sub.4] (0.4 mM); pH [approximately equal to] 12; 20[degrees]C.
Moreover, the oscillator strength (f) [22], energy of charge transfer complex (ECT) [22], resonance energy (RN) [22], dipole moment (u) [22] and ionization potential (Ip) [14] were determined.
One such fractionation depends on the first ionization potential (FIP): When comparing solar wind to solar abundances, elements with low FIP (<10eV) are enriched by a significant factor, the FIP bias, over those with a high FIP ...
For example, the calculated vertical electron affinity and vertical ionization potential for [Al.sub.5] cluster are 2.16 eV and 6.61 eV, respectively.
The ionization potential of the argon is 15.17 eV and 12.1 eV for xenon.
He had been thinking about his favourite compound while also reviewing the Periodic Table and a list of ionization potentials. It had suddenly struck him that the ionization potential for xenon (12.13 eV) was less than that for oxygen (12.2 eV); in other words, Pt[F.sub.6] should be able to oxidize Xe.