Electron Attachment to Higher Fullerenes and to Sc3N@C80†

2006 ◽  
Vol 110 (27) ◽  
pp. 8451-8456 ◽  
Author(s):  
Sylwia Ptasińska ◽  
Olof Echt ◽  
Stephan Denifl ◽  
Michal Stano ◽  
Philipp Sulzer ◽  
...  
1979 ◽  
Vol 40 (C7) ◽  
pp. C7-103-C7-104
Author(s):  
A. N. Vasilieva ◽  
I. A. Grishina ◽  
V. I. Ktitorov ◽  
A. S. Kovalev ◽  
A. T. Rakhimov

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>


2019 ◽  
Vol 8 (4) ◽  
pp. 9487-9492

The outdoor insulator is commonly exposed to environmental pollution. The presence of water like raindrops and dew on the contaminant surface can lead to surface degradation due to leakage current. However, the physical process of this phenomenon is not well understood. Hence, in this study we develop a mathematical model of leakage current on the outdoor insulator surface using the Nernst Planck theory which accounts for the charge transport between the electrodes (negative and positive electrode) and charge generation mechanism. Meanwhile the electric field obeys Poisson’s equation. Method of Lines technique is used to solve the model numerically in which it converts the PDE into a system of ODEs by Finite Difference Approximations. The numerical simulation compares reasonably well with the experimental conduction current. The findings from the simulation shows that the conduction current is affected by the electric field distribution and charge concentration. The rise of the conduction current is due to the distribution of positive ion while the dominancy of electron attachment with neutral molecule and recombination with positive ions has caused a significant reduction of electron and increment of negative ions.


1988 ◽  
Author(s):  
H. Sambe ◽  
D. E. Ramaker
Keyword(s):  

1977 ◽  
Vol 49 (2) ◽  
pp. 233-236 ◽  
Author(s):  
Karl Westberg
Keyword(s):  

Author(s):  
Pooja Verma ◽  
Debashree Ghosh ◽  
Achintya Kumar Dutta
Keyword(s):  

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Xiao-Fei Gao ◽  
Jing-Chen Xie ◽  
Hao Li ◽  
Xin Meng ◽  
Yong Wu ◽  
...  

AbstractThe cyanide anion (CN−) has been identified in cometary coma, interstellar medium, planetary atmosphere and circumstellar envelopes, but its origin and abundance are still disputed. An isolated CN− is stabilized in the vibrational states up to ν = 17 of the electronic ground-state 1Σ+, but it is not thought to survive in the electronic or vibrational states above the electron autodetachment threshold, namely, in superexcited states. Here we report the direct observation of long-lived CN− yields of the dissociative electron attachment to cyanogen bromide (BrCN), and confirm that some of the CN− yields are distributed in the superexcited vibrational states ν ≥ 18 (1Σ+) or the superexcited electronic states 3Σ+ and 3Π. The triplet state can be accessed directly in the impulsive dissociation of BrCN− or by an intersystem transition from the superexcited vibrational states of CN−. The exceptional stability of CN− in the superexcited states profoundly influences its abundance and is potentially related to the production of other compounds in interstellar space.


Sign in / Sign up

Export Citation Format

Share Document