Valence photoelectron spectroscopy of N2 and CO: Recoil-induced rotational excitation, relative intensities, and atomic orbital composition of molecular orbitals

2010 ◽  
Vol 133 (17) ◽  
pp. 174312 ◽  
Author(s):  
T. D. Thomas ◽  
E. Kukk ◽  
T. Ouchi ◽  
A. Yamada ◽  
H. Fukuzawa ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Atomic Orbital ◽  
Molecular Orbitals ◽  
Rotational Excitation ◽  
Orbital Composition

scholarly journals Structure, Vibrations, Molecular Orbitals, Reactivity Properties of 3-Trifluoromethylphenylchloroformate by FT-IR, FT-Raman, FT-NMR and DFT Studies

2019 ◽  
Vol 31 (8) ◽  
pp. 1737-1747
Author(s):  
V. Arjunan ◽  
S. Senthilkumari ◽  
S. Mohan
Keyword(s):  
Energy Gap ◽  
Chemical Shifts ◽  
Structural Parameters ◽  
Atomic Orbital ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Nucleophilic Attack ◽  
Orbital Energy ◽  
Total Electron Density ◽  
Total Electron

The geometry of 3-trifluoromethylphenylchloroformate (FMPCF) was optimized with B3LYP method using 6–311++G** and cc–pVTZ basis sets. The molecular structural parameters and thermodynamic properties of the compound have been determined. The vibrational frequencies of the fundamental modes of the compound have been precisely assigned, analyzed and the theoretical results were compared with the experimental data. The energies of important molecular orbitals of the compound are also evaluated from DFT method. The Frontier orbital energy gap (ELUMO–EHOMO) is found to be 6.2143 eV. The extreme limits of the electrostatic potential is +8.301e × 10–3 to –8.301e × 10–3 while the total electron density spreads between +3.835e × 10–2 to –3.835e × 10–2. 1H NMR and 13C NMR chemical shifts are measured and compared with their gauge independent atomic orbital (GIAO) calculated values. The n(O7) →π*(C13–O14) and π(C1–C6) →π*(C2–C3) transitions are best stablized with 48.40 and 21.03 kcal mol–1, respectively. In 3-trifluoromethylphenylchloroformate, the atoms C13 is favourable for electrophilic attack. The atoms C2 and C8 are more favourable for nucleophilic attack. The dual descriptors (Δfk, Δsk and Δωk) revealed that the order of nucleophilic attack is C1 > C4 > C2 > C8 > C5. Thus, the present investigation provides complete structure, vibrations and reactivity characteristics of the compound.

A Discussion on photoelectron spectroscopy - Photoelectron studies of boron compounds I. Diborane, borazine and B-trifluoroborazine

1970 ◽  
Vol 268 (1184) ◽  
pp. 97-109 ◽  
Keyword(s):  
Fine Structure ◽  
Photoelectron Spectroscopy ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Photoelectron Spectra ◽  
Energy Separation ◽  
Hydrogen Bridge ◽  
Boron Compounds ◽  
Vertical Ionization Potentials

The photoelectron spectra of diborane, hexadeuterodiborane, borazine and B -trifluoroborazine are presented, and adiabatic and vertical ionization potentials have been measured. The vibrational fine structure observed on some of the diborane bands is shown to be consistent with the forms of the molecular orbitals calculated by rigorous s.c.f. methods. The vertical i.p. of diborane are in better accord with a calculation which predicts a boron-boron bond in addition to the hydrogen bridge than with the calculations which indicate no direct boron-boron interaction. In borazine it is shown that the uppermost orbital is of π type rather than the σ type predicted by calculations, and that the extent of the π bonding, as measured by the energy separation of the π-type orbitals, is about 85 % of that in benzene. The effect of fluorination of borazine, as in benzene, is to stabilize the σ orbitals more than the π orbitals.

High resolution molecular photoelectron spectroscopy II. Water and deuterium oxide

1968 ◽  
Vol 307 (1488) ◽  
pp. 27-36 ◽  
Keyword(s):  
Electronic Structure ◽  
Fine Structure ◽  
High Resolution ◽  
Photoelectron Spectroscopy ◽  
Deuterium Oxide ◽  
Molecular Orbitals ◽  
Ionization Potentials ◽  
Bonding Characteristics

Helium 584 Å radiation produces photoeleetron spectra from water and deuterium oxide, which show extensive vibrational fine structure. The results are discussed in terms of the electronic structure of the molecule, and the bonding characteristics of the various molecular orbitals. Water is inferred to have only three configurationally distinct ionization potentials smaller than 21.22 eV.

STEREO PHOTOGRAPHY OF ATOMIC ARRANGEMENT AND ATOMIC-ORBITAL ANALYSIS BY TWO-DIMENSIONAL PHOTOELECTRON SPECTROSCOPY

2007 ◽  
Vol 14 (04) ◽  
pp. 637-643 ◽  
Author(s):  
FUMIHIKO MATSUI ◽  
TOMOHIRO MATSUSHITA ◽  
FANG ZHUN GUO ◽  
HIROSHI DAIMON
Keyword(s):  
Angular Momentum ◽  
Valence Band ◽  
Orbital Angular Momentum ◽  
Photoelectron Spectroscopy ◽  
Atomic Orbital ◽  
Incident Light ◽  
Atomic Orbitals ◽  
Angular Momentum Quantum Number ◽  
The Difference ◽  
Orbital Analysis

The circular dichroism of photoelectron forward focusing peak rotation around the incident-light axis reflects the orbital angular momentum of the excited core level and is inversely proportional to the distance between the emitter and scatterer atoms. This is the basis for the stereo photograph of the atomic arrangements. These rotations are also found in the case of the valence band excitation. The rotation for the 2pxy band of graphite was about twice those from 2s and 2pz bands, corresponding to the difference in the orbital angular momentum quantum number of each band. Simultaneously, photoelectron intensity from the bottom of the 2s band was observed at the Γ point of every other Brillouin zone reflecting the photoelectron structure factor that corresponds to the interference of photoelectron waves from 2s atomic orbitals within a unit cell. The origin of the dual behavior that appeared in the observation of a local angular momentum from a delocalized valence band is discussed.

scholarly journals Measurement of the atomic orbital composition of the near-fermi-level electronic states in the lanthanum monopnictides LaBi, LaSb, and LaAs

2018 ◽  
Vol 3 (1) ◽  
Author(s):  
Thomas J. Nummy ◽  
Justin A. Waugh ◽  
Stephen P. Parham ◽  
Qihang Liu ◽  
Hung-Yu Yang ◽  
...  
Keyword(s):  
Fermi Level ◽  
Atomic Orbital ◽  
Electronic States ◽  
Orbital Composition
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