Gas Phase Stabilities of Small Anions: Theory and Experiment in Cooperation

Kalcher, Josef; Sax, Alexander F.

doi:10.1021/cr00032a004

Cited by 187 publications

(188 citation statements)

References 58 publications

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“…From their experience in examining such negatively charged molecules, they concluded that the anion should contain the maximum possible number of fluorine atoms as ligands. This issue has also been discussed by Kalcher and Sax, [12] who investigated the relationship between the EA of a molecule M and the ionisation potential (IP) of the same molecule. On the basis of the observation that the IP of a given molecule always exceeds its own EA, and that the IPs of some molecules (such as fluorides like CF 4 , SiF 4 , SF 6 , etc.)…”

Section: Introductionmentioning

confidence: 90%

“…However, Kalcher and Sax admitted that neither theoretical nor experimental evidence could be provided for such high values. [12] In fact, this idea had been proposed earlier by Gutsev and Boldyrev who based their analysis on the anionic daughters of the MF 6 superhalogens in which the extra electron resides in a nonbonding orbital which is delocalised over all F ligands. [6,13] These authors observed that the EAs of such systems depend primarily on the F k ligand framework (rather than the nature of the transition metal centre), and estimated that the maximum EA (EA max ) for k ϭ 2 is 5.5 eV, EA max ϭ 6.5 eV for k ϭ 6, and that the limiting EA value (i.e.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Search for Anions Possessing Large Electron Binding Energies

2003

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The vertical electron detachment energies (VDE) of several anions were calculated at the OVGF level with 6-311++G(d) basis sets. The negatively charged species studied were chosen based on the observation that the largest electron binding energies for such systems are expected to be found for the anions whose neutral parents are polynuclear superhalogens. The largest vertical electron binding energy of 12.63 eV was found for Ta 3 F 16 − , and this is the largest excess electron binding energy of a molecular system reported in the literature thus far. Moreover, the VDEs of 12.63 and

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Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Theoretical Search for Anions Possessing Large Electron Binding Energies

2003

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“…[75][76][77][78][79][80] The coupling of ESI with PES allowed MCAs to be spectroscopically characterized for the first time. [4][5][6][32][33][34][35][36][37][38][39][40] When an electron is detached from a MCA, it experiences a short-range attraction by the nuclei and a long-range repulsion from the negatively charged residual ion, resulting in the socalled RCB (Fig.…”

Section: Photoelectron Imaging Of Multiply-charged Anions: the Imentioning

confidence: 99%

Perspective: Electrospray photoelectron spectroscopy: From multiply-charged anions to ultracold anions

Wang

2015

The Journal of Chemical Physics

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Electrospray ionization (ESI) has become an essential tool in chemical physics and physical chemistry for the production of novel molecular ions from solution samples for a variety of spectroscopic experiments. ESI was used to produce free multiply-charged anions (MCAs) for photoelectron spectroscopy (PES) in the late 1990 s, allowing many interesting properties of this class of exotic species to be investigated. Free MCAs are characterized by strong intramolecular Coulomb repulsions, which create a repulsive Coulomb barrier (RCB) for electron emission. The RCB endows many fascinating properties to MCAs, giving rise to meta-stable anions with negative electron binding energies. Recent development in the PES of MCAs includes photoelectron imaging to examine the influence of the RCB on the electron emission dynamics, pump-probe experiments to examine electron tunneling through the RCB, and isomer-specific experiments by coupling PES with ion mobility for biological MCAs. The development of a cryogenically cooled Paul trap has led to much better resolved PE spectra for MCAs by creating vibrationally cold anions from the room temperature ESI source. Recent advances in coupling the cryogenic Paul trap with PE imaging have allowed high-resolution PE spectra to be obtained for singly charged anions produced by ESI. In particular, the observation of dipole-bound excited states has made it possible to conduct vibrational autodetachment spectroscopy and resonant PES, which yield much richer vibrational spectroscopic information for dipolar free radicals than traditional PES.

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Section: Photoelectron Imaging Of Multiply-charged Anions: the Imentioning

confidence: 99%

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

Bauer

Jäger

Jordan

et al. 2015

The Journal of Chemical Physics

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We have developed a multi-agent quantum Monte Carlo model to describe the spatial dynamics of multiple majority charge carriers during conduction of electric current in the channel of organic field-effect transistors. The charge carriers are treated by a neglect of diatomic differential overlap Hamiltonian using a lattice of hydrogen-like basis functions. The local ionization energy and local electron affinity defined previously map the bulk structure of the transistor channel to external potentials for the simulations of electron- and hole-conduction, respectively. The model is designed without a specific charge-transport mechanism like hopping- or band-transport in mind and does not arbitrarily localize charge. An electrode model allows dynamic injection and depletion of charge carriers according to source-drain voltage. The field-effect is modeled by using the source-gate voltage in a Metropolis-like acceptance criterion. Although the current cannot be calculated because the simulations have no time axis, using the number of Monte Carlo moves as pseudo-time gives results that resemble experimental I/V curves.

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Gas Phase Stabilities of Small Anions: Theory and Experiment in Cooperation

Cited by 187 publications

References 58 publications

Theoretical Search for Anions Possessing Large Electron Binding Energies

Theoretical Search for Anions Possessing Large Electron Binding Energies

Perspective: Electrospray photoelectron spectroscopy: From multiply-charged anions to ultracold anions

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

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