Concepts of metal-mediated methane functionalization. An intersection of experiment and theory

2000 ◽  
Vol 72 (12) ◽  
pp. 2319-2332 ◽  
Author(s):  
Helmut Schwarz ◽  
Detlef Schröder
Keyword(s):  
Carbon Dioxide ◽  
Ground State ◽  
Electronic Structures ◽  
State Transition ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Ground State Transition ◽  
Ion Molecule Reactions ◽  
Reactions With Nucleophiles

Concepts for the activation of methane are derived from ion-molecule reactions of mass-selected, ground-state transition-metal cations M+. Elementary steps of industrially important processes are uncovered (e.g., oxygenation of methane or its coupling with carbon dioxide). In addition, the implications of the electronic structures of M(CH2)+ complexes for their reactions with nucleophiles are discussed, and the crucial role of contemporary quantum mechanical calculations in the elucidation of mechanistic details is emphasized.

scholarly journals Laser spectroscopy of the 1001-nm ground-state transition in dysprosium

2018 ◽  
Vol 98 (4) ◽  
Author(s):  
D. Studer ◽  
L. Maske ◽  
P. Windpassinger ◽  
K. Wendt
Keyword(s):  
Laser Spectroscopy ◽  
Ground State ◽  
State Transition ◽  
Ground State Transition

scholarly journals Детерминизм локального атомного упорядочения в монослоях золота в формировании их электронной структуры

2022 ◽  
Vol 64 (3) ◽  
pp. 303
Author(s):  
В.Л. Карбовский ◽  
А.А. Романский ◽  
Л.И. Карбовская ◽  
В.В. Стонис
Keyword(s):  
Coordination Sphere ◽  
Electronic States ◽  
Mutual Arrangement ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
The Third ◽  
Long Range Interactions ◽  
Valence Bands ◽  
D Orbitals

The total and partial densities of electronic states of gold monolayer structures of different symmetry are calculated by the quantum mechanical calculations methods in the DFT approximation. It is shown that the first coordination sphere is determinant in the formation of the fine structure and the extent of the valence bands of the monolayer gold structures under study. The peaks splitting of the TDOS curve, which leads to its finer structure, is influenced not only by the lengths of interatomic bonds but also by the mutual arrangement of atoms. The influence of long-range interactions on the electronic structure of gold monolayers has been established. For example, for the (110) plane, a change in the atomic ordering in the third coordination sphere as a result of the introduction of a vacancy leads to noticeable changes in the TDOS curve, which indicates either a significant role of the atoms of the third coordination sphere or a significant redistribution of the interaction of d-orbitals of different symmetries of close neighbours. A correlation between the packing density, as well as the number of neighbours in the first coordination sphere, and the width of the energy band of gold monolayers has been established.

scholarly journals Measurement of the 2+→0+ ground-state transition in the β decay of F20

2019 ◽  
Vol 100 (6) ◽  
Author(s):  
O. S. Kirsebom ◽  
M. Hukkanen ◽  
A. Kankainen ◽  
W. H. Trzaska ◽  
D. F. Strömberg ◽  
...  
Keyword(s):  
Ground State ◽  
State Transition ◽  
Ground State Transition ◽  
Β Decay

scholarly journals Multipolarity of the2−→1−, ground-state transition inBi210via multivariable angular correlation analysis

2016 ◽  
Vol 94 (1) ◽  
Author(s):  
N. Cieplicka-Oryńczak ◽  
B. Szpak ◽  
S. Leoni ◽  
B. Fornal ◽  
D. Bazzacco ◽  
...  
Keyword(s):  
Correlation Analysis ◽  
Angular Correlation ◽  
Ground State ◽  
State Transition ◽  
Ground State Transition

Conduction band offset for Ga0.62In0.38NxAs0.991−xSb0.009∕GaNyAs1−y∕GaAs systems with the ground state transition at 1.5–1.65μm

2007 ◽  
Vol 90 (13) ◽  
pp. 131905 ◽  
Author(s):  
R. Kudrawiec ◽  
S. R. Bank ◽  
H. B. Yuen ◽  
H. Bae ◽  
M. A. Wistey ◽  
...  
Keyword(s):  
Conduction Band ◽  
Ground State ◽  
State Transition ◽  
Band Offset ◽  
Ground State Transition ◽  
Conduction Band Offset

LIFETIME MEASUREMENTS OF STATES IN O18 AND Ne22

1964 ◽  
Vol 42 (6) ◽  
pp. 1311-1323 ◽  
Author(s):  
M. A. Eswaran ◽  
C. Broude
Keyword(s):  
Excited State ◽  
Ground State ◽  
Doppler Shift ◽  
State Transition ◽  
Branching Ratios ◽  
Ground State Transition ◽  
Lifetime Measurements ◽  
Doppler Shift Attenuation ◽  
First Excited State ◽  
Doppler Shift Attenuation Method

Lifetime measurements have been made by the Doppler-shift attenuation method for the 1.98-, 3.63-, 3.92-, and 4.45-Mev states in O18 and the 1.28-, 3.34-, and 4.47-Mev states in Ne22, excited by the reactions Li7(C12, pγ)O18 and Li7(O16, pγ)Ne22. Branching ratios have also been measured. The results are tabulated.[Formula: see text]The decay of the 3.92-Mev state in O18 is 93.5% to the 1.98-Mev state and 6.5% to the ground state and of the 4.45-Mev state 74% to the 3.63-Mev state, 26% to the 1.98-Mev state, and less than 2% to the ground state. In Ne22, the ground-state transition from the 4.47-Mev state is less than 2% of the decay to the first excited state.

Ground-State Transition Width of the 7.297-MeV Level inPb208

1966 ◽  
Vol 145 (3) ◽  
pp. 982-987 ◽  
Author(s):  
E. J. Dowdy ◽  
J. A. McIntyre
Keyword(s):  
Ground State ◽  
State Transition ◽  
Ground State Transition ◽  
Transition Width

scholarly journals Radio Observations of Molecules in Nearby Galaxies

1978 ◽  
Vol 77 ◽  
pp. 131-137
Author(s):  
J.B. Whiteoak
Keyword(s):  
Ground State ◽  
High Intensity ◽  
Molecular Cloud ◽  
State Transition ◽  
Magellanic Clouds ◽  
Radio Continuum ◽  
Ground State Transition ◽  
Distant Galaxies ◽  
Nearby Galaxies ◽  
Cas A

The observation in 1965 of absorption due to the 18 cm ground-state transition of OH in the direction of Cas A (Weinreb et al., 1963) marked the first occasion on which a molecular cloud was detected at radio wavelengths. However, it was not until the later discovery of high-intensity OH emission (Weaver et al., 1965) that attention turned to nearby galaxies. Unfortunately, searches for OH emission in the Magellanic Clouds (McGee et al., 1965; Radhakrishnan, 1967) and in more distant galaxies (Roberts, 1967) were unsuccessful. The first detection of an OH transition, in absorption against the radio continuum of NGC 253 and 3034 (Weliachew, 1971), went almost unnoticed because the results were unconvincing. However, Whiteoak and Gardner (1973) and Nguyen-Q-Rieu et al. (1976) confirmed the existence of the absorption.

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