Looking at Molecular Orbitals in Three-Dimensional Form: From Dream to Reality

Takahashi, Masahiko

doi:10.1246/bcsj.82.751

Cited by 81 publications

(54 citation statements)

References 180 publications

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“…(5) may seem to be a crude approximation for particles having Coulomb interactions, simulations have shown that calculations using the plane-wave approximation agree with those using the distorted-wave approximation provided that large momenta are transferred and that the initial momentum of the ionized electron at the instant of collision is 1.5 a.u. (i.e., near the Bethe ridge) [28,53]. The validity of this planewave approximation can also be verified experimentally by comparing (e, 2e) measurements for different energies of the incident electrons (see, e.g., Refs.…”

Section: A Electron Momentum Spectroscopymentioning

confidence: 80%

“…However, under the so-called EMS conditions [25,26,28], as discussed below, the ionization mechanism simplifies dramatically, and, as a result, the calculation becomes much simpler. Moreover, the final expression yields a clear physical interpretation.…”

Section: A Electron Momentum Spectroscopymentioning

confidence: 99%

“…The validity of this planewave approximation can also be verified experimentally by comparing (e, 2e) measurements for different energies of the incident electrons (see, e.g., Refs. [28,35,37,38]). Since we are interested in the motion of valence electrons, whose momentum distributions are typically concentrated within the range of 0.0-2.0 a.u., this approximation is adequate for our purposes.…”

Section: A Electron Momentum Spectroscopymentioning

confidence: 99%

“…Electron momentum spectroscopy (EMS) provides a different probe scheme that images electronic states in momentum space [24][25][26][27][28]. It thus provides a distinct yet complementary perspective on electron dynamics.…”

Section: Introductionmentioning

confidence: 99%

“…The ability of EMS to map momentum densities was beautifully demonstrated for hydrogen and helium electronic orbitals [33,34]. Over the past three decades EMS experimental techniques have steadily improved the precision, accuracy, and detection efficiency of EMS measurements [25,28]. As a result, EMS measurements have been employed as benchmarks for evaluating the accuracy of theoretical calculations of molecular momentum distributions [35,36].…”

Section: Introductionmentioning

confidence: 99%

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Time-resolved electron(e,2e)momentum spectroscopy: Application to laser-driven electron population transfer in atoms

Shao

Starace

2018

Phys. Rev. A

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Owing to its ability to provide unique information on electron dynamics, time-resolved electron momentum spectroscopy (EMS) is used to study theoretically a laser-driven electronic motion in atoms. Specifically, a chirped laser pulse is used to adiabatically transfer the populations of lithium atoms from the ground state to the first excited state. During this process, impact ionization near the Bethe ridge by time-delayed ultrashort, high-energy electron pulses is used to image the instantaneous momentum density of this electronic population transfer. Simulations with 100 fs and 1 fs pulse durations demonstrate the capability of EMS to image the time-varying momentum density, including its change of symmetry as the population transfer progresses. Moreover, the spectra corresponding to different pulse durations reveal different kinds of electronic motion. We discuss how to properly interpret these time-resolved EMS spectra, which represent a generalization of time-independent EMS.

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Section: A Electron Momentum Spectroscopymentioning

confidence: 80%

Section: A Electron Momentum Spectroscopymentioning

confidence: 99%

Section: A Electron Momentum Spectroscopymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Time-resolved electron(e,2e)momentum spectroscopy: Application to laser-driven electron population transfer in atoms

Shao

Starace

2018

Phys. Rev. A

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Chemical Effects in Hard X‐ray Photon‐In Photon‐Out Spectra

Hayashi

2000

Encyclopedia of Analytical Chemistry

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Hard X‐ray photon‐in photon‐out techniques are targeted at applications where the sample environment cannot be freely chosen. The resultant X‐ray emission spectra are influenced by the chemical environments of the atoms involved. If high‐resolution measurements are possible, the chemical effects in the X‐ray emission spectra can provide information about the chemical states, complementary to that offered by other X‐ray spectroscopies. X‐ray emission is classified into six categories for convenience: X‐ray diagram lines, X‐ray valence‐band emission, radiative Auger effect, resonant X‐ray emission, Compton scattering, and X‐ray Raman scattering. After a brief description of the history of research on these types of emission, the chemical effects that they reveal and related topics, including high‐resolution absorption measurements and the static structure factor, are reviewed. An overview of the instrumentation employed in both laboratories and synchrotron radiation (SR) facilities is also given.

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Methylation of zebularine investigated using density functional theory calculations

2011

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Deoxyribonucleic acid (DNA) methylation is an epigenetic phenomenon, which adds methyl groups into DNA. This study reveals methylation of a nucleoside antibiotic drug 1-(β-D-ribofuranosyl)-2-pyrimidinone (zebularine or zeb) with respect to its methylated analog, 1-(β-D-ribofuranosyl)-5-methyl-2-pyrimidinone (d5) using density functional theory calculations in valence electronic space. Very similar infrared spectra suggest that zeb and d5 do not differ by types of the chemical bonds, but distinctly different Raman spectra of the nucleoside pair reveal that the impact caused by methylation of zeb can be significant. Further valence orbital-based information details on valence electronic structural changes caused by methylation of zebularine. Frontier orbitals in momentum space and position space of the molecules respond differently to methylation. Based on the additional methyl electron density concentration in d5, orbitals affected by the methyl moiety are classified into primary and secondary contributors. Primary methyl contributions include MO8 (57a), MO18 (47a), and MO37 (28a) of d5, which concentrates on methyl and the base moieties, suggest certain connection to their Frontier orbitals. The primary and secondary methyl affected orbitals provide useful information on chemical bonding mechanism of the methylation in zebularine.

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Looking at Molecular Orbitals in Three-Dimensional Form: From Dream to Reality

Cited by 81 publications

References 180 publications

Time-resolved electron(e,2e)momentum spectroscopy: Application to laser-driven electron population transfer in atoms

Time-resolved electron(e,2e)momentum spectroscopy: Application to laser-driven electron population transfer in atoms

Chemical Effects in Hard X‐ray Photon‐In Photon‐Out Spectra

Methylation of zebularine investigated using density functional theory calculations

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