Charge distributions and multipole moments in molecules

1975 ◽  
Vol 39 (4) ◽  
pp. 301-312 ◽  
Author(s):  
Karl Jug
Keyword(s):  
Multipole Moments ◽  
Charge Distributions

201. Electrostatic Charge Distributions on Airborne Microorganisms

2000 ◽  
Author(s):  
G. Mainelis ◽  
K. Willeke ◽  
S. Grinshpun ◽  
T. Reponen ◽  
S. Trakumas ◽  
...  
Keyword(s):  
Electrostatic Charge ◽  
Airborne Microorganisms ◽  
Charge Distributions

Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  
Keyword(s):  
Transition States ◽  
Membered Ring ◽  
Pyrolysis Process ◽  
Alkyl Esters ◽  
Charge Distributions ◽  
Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines

1981 ◽  
Vol 46 (9) ◽  
pp. 2068-2075 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Mo Calculations ◽  
Charge Distributions ◽  
Characteristic Features

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.

scholarly journals The Radiative Δ(1600) → γN Decay in the Light-Cone QCD Sum Rules

Universe ◽  
2021 ◽  
Vol 7 (8) ◽  
pp. 255
Author(s):  
Haifa I. Alrebdi ◽  
Thabit Barakat
Keyword(s):  
Decay Rate ◽  
Light Cone ◽  
Magnetic Dipole Moment ◽  
Sum Rules ◽  
Electric Quadrupole ◽  
The Other ◽  
Electric Quadrupole Moment ◽  
Multipole Moments ◽  
Qcd Sum Rules ◽  
Strongly Agree

Within the framework of the light-cone QCD sum rules method (LCSR’s), the radiative Δ(1600)→γN decay is studied. In particular, the magnetic dipole moment GM1(0) and the electric quadrupole moment GE1(0) are estimated. We also calculate the ratio REM=−GE1(0)GM1(0) and the decay rate. The predicted multipole moments and the decay rate strongly agree with the existing experimental results as well as with the other available phenomenological approaches.

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