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Showing 1 to 20 of 35 for “"ionization potential"”.
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Theoretical Investigation of the structures and stability of gas phase neutral and cationic TixOy clusters.
… of codes. Different analyzing factors such as ionization potential, TiO2 removal energy, oxygen removal energy, binding energy per atom and HOMO-LUMO gap have been used to examine the relative stability of TixO2x-1+ clusters. After analyzing the above criteria, we find that the ionization …
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Excitation Spectroscopy of Krypton Molecular Rydberg States
… 5s('3)(SIGMA)(,u)('+) series limit and the ionization potential of Kr* 5s 3/2 (,2) shows that the A('2)(SIGMA)(,u)('+) ground state dimer ion is (TURN) 0.55 eV more deeply bound than the neutral Kr(,2) 5s('3)(SIGMA)(,u)('+). Also, dissociation energies of the ('3)(PI)(,g) Rydbergs are shown …
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The Kinetics of Neutralization of Polonium-218
… ${\rm PoO}\sbsp{2}{+}$ from molecules with lower ionization potentials. The ionization potential of ${\rm PoO}\sbsp{2}{+}$ is also determined to be 10.44 $\pm$ 0.05 eV.
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Muon regeneration in muon catalyzed dt-fusion
… effects and a density dependent effective ionization potential. It is shown that the medium dependent stopping power for the (aμ)+ ion is the crucial entity controlling the density dependance of the effective sticking fraction. It is also pointed out that the muonic helium Ka X-ray yield …
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Explicitly correlated Green's function methods for calculating electron binding energies
… molecules. The basis set incompleteness error in ionization potential (IP) obtained from the NR2-F12 method and aug-cc-pVDZ basis for OAM24 is 0.033 eV compared to 0.067 eV for NR2 method and aug-cc-pVQZ basis. Hence, accurate electron binding energies can be calculated at a lower cost using …
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Synthesis and applications of electron deficient conjugated polymers
… solution and solid thin films. Chapter 4. High Ionization Potential Conjugated Polymers In this chapter is presented a series of poly(p-phenylene ethynylenes) (PPEs) with high ionization potentials. Their photophysical properties were investigated using steady-state and time-resolved …
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Rydberg spectroscopy of calcium monofluoride
… cm⁻¹ (n* [approximately] 6.3) below its first ionization potential, it had long been believed that the predissociation of CaF has little effect on the spectra. It is surprising that our observations show that in fact the predissociation of CaF can be important and change the appearance of the …
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Strong Field Ionization Of Radicals And Reaction Intermediates
… The calculated Isats correlate closely with the ionization potential which will help identify the different isomers. This study was then extended to several precursors relevant to combustion. The flash pyrolysis spectra are also presented. The calculated Isats for the heptane and isomers products …
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Design and Characterization of a Theta Pinch Discharge for Atomic Emission Spectroscopy
… in helium, most likely due to the higher ionization potential of helium.
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Photoionization of Se Ions for the Determination of Elemental Abundances in Astrophysical Nebulae
Absolute single photoionization cross section measurements are presented for Se+ ,Se2+, Se3+ and Se5+. These measurements were performed at undulator beamline 10.0.1 of the Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory using the merged-beams technique. All ions except Se5+ …
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Experimental examination of ionization processes of noble gases in strong laser fields
… high number of photons available, allows the ionization of noble gas atoms by absorption of a great number of IR-photons, whose individual energy is much smaller than the atom s ionization potential. Alternatively, the interaction may be described in terms of fields: The laser modifies the …
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Crystal field aspects of the vibrational spectra of some metal complexes of tropolone and nitrogen donor ligands
… is the strong influence of the ionic radius and ionization potential on the metal sensitive vibrations and the remarkably small influence of the mass of the metal ion on these vibrations. Although the vibrational spectra of complexes of ethylenediamine and N- substituted ethylenediamines were …
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Elucidating the mechanisms behind pre-breakdown phenomena in transformer oil systems
… charged needle electrode results in the ionization of oil molecules into positive ions and electrons. The highly mobile electrons are swept back towards the positive electrode leaving a net positive space charge region that propagates towards the negative electrode causing the maximum …
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Investigation and characterization of the Direct Analysis in Real Time helium metastable beam open-air ion source: Mechanism of ionization, fluid dynamic visualization, and applications
… get our lab this revolutionary mass spectrometry ionization technique. It did not take long because it was delivered to the Pacific Mass Spectrometry Facility in August 2006 and I was able to being using and learning the technique. The ion source creates excited state helium metastables (2 3 S) …
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Investigation of molybdenum sulfur interactions via single crystal EPR and photoelectron spectroscopy: Implications to molybdoenzymes
… have little effect on the position of the first ionization potential, suggesting that the Mo-S interaction is the dominant factor in the electronic structure. An empirical equation is developed to quantify the relative amount of sulfur character in the "metal" orbitals. The results of these …
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Efficient Fock Space Configuration Interaction Approaches For Large Strongly Correlated Systems
… of significant interest due to their plethora of potential uses, including possible applications to quantum computing and compact data storage devices. Although theoretical chemistry calculations could aid our understanding of the magnetic couplings present in these types of systems, they are …
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Optimization of N-(1-Adamantyl)-3-Aryl Acetamides as Novel Antimycobacterial Agents
… varied electron-withdrawing moieties, and ionization potential resulting in improved mycobacterial growth inhibition while maintaining acceptable pharmacokinetic parameters. Generally, activity was reduced against M. abscessus for this series. However, three lead acetamides (229, 218, 223) …
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Studies on the synthesis and the transport properties of organic materials
… methodology employed allows for the redox potential of the polymer to be tuned by the incorporation of electron-donating or withdrawing moieties. Upon exposure to ultraviolet radiation, the copolymers become insoluble, as evidenced by ultraviolet-visible absorption spectroscopy. The ability …
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Describing Charge Transfer in Extended Donor-Acceptor Systems with Density Functional Theory
… obtained from first principles by enforcing the ionization potential theorem of GKS theory. We consider DA systems of various sizes that are composed of thiophene as donor and benzothiadiazole or naphthalene diimide as acceptor. We show how the optical and electronic properties can be tailored by …
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Spectroscopic characterization and photochemistry of nitrogen-containing molecules relevant to Titan's atmosphere
… characterized for the first time. The ionization potential, excited state lifetime, and rotational band contour of PCM at the D<sub>0</sub>-D<sub>1</sub>electronic origin were obtained. The spectroscopy of (E)- and (Z)-phenylvinylnitrile ((E)- and (Z)-PVN, Ph-CH=CH-C≡N), structural …
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