Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine
Abstract
:1. Introduction
2. Theoretical Method
2.1. Breit-Pauli B-spline R-matrix (BPBSR)
2.2. Molecular R-matrix Method
2.3. Local Complex Potential Approximation
3. Results
3.1. Atomic Iodine
3.2. Molecular Iodine
3.2.1. Dissociative Electron Attachment
3.2.2. Vibrational Excitation
3.2.3. Electron-Impact Excitation
3.2.4. Ionization
3.2.5. Elastic Scattering
4. Conclusions and Outlook
Author Contributions
Funding
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Abbreviations
BEB | Binar Encounter Bethe |
BPBSR | Breit-Pauli B-Spline R-matrix |
CASSCF | Complete Active Space Self-Consistent Field |
DEA | Dissociative Electron Attachment |
ECP | Effective core potential |
EP | Electric Propulsion |
LCP | Local Complex Potential |
QEC | Quantemol Electron Collisions |
QN | Quantemol-N |
VE | Vibrational Excitation |
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I | Reaction |
---|---|
Elastic scattering | |
Excitation | |
Ionization | |
I | Reaction |
Elastic scattering | + I + I |
Excitation | + I + I |
Dissociative Electron attachment | + I → I() + I |
Vibrational excitation | + I → + I |
Ionization | + I → + I |
Dissociative ionization | + I → + I + I |
Configuration | BPBSR-29 | NIST [13] |
---|---|---|
0.0000 | 0.0000 | |
0.9529 | 0.9426 | |
7.2015 | 6.7736 | |
7.3939 | 6.9546 | |
7.9452 | 7.6646 | |
8.0447 | 7.8341 | |
8.1850 | 8.0473 | |
8.1898 | 7.5501 | |
8.2217 | 8.0577 | |
8.3228 | 8.1420 |
Property | Present Value | Value in [26] |
---|---|---|
Ground state energy (Hartree) | −13,833.5045 | −13,834.05986 |
Bond length (Å) | 2.8102 | 2.6655 |
Vibrational frequency (cm) | 207.71 | 214.502 |
Symmetry | D | D |
State | Energy | Ref. [31] |
---|---|---|
2.18 | 2.37 | |
3.00 | 2.38 | |
5.18 | 3.9 | |
5.7 | − |
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Ambalampitiya, H.B.; Hamilton, K.R.; Zatsarinny, O.; Bartschat, K.; Turner, M.A.P.; Dzarasova, A.; Tennyson, J. Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine. Atoms 2021, 9, 103. https://doi.org/10.3390/atoms9040103
Ambalampitiya HB, Hamilton KR, Zatsarinny O, Bartschat K, Turner MAP, Dzarasova A, Tennyson J. Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine. Atoms. 2021; 9(4):103. https://doi.org/10.3390/atoms9040103
Chicago/Turabian StyleAmbalampitiya, Harindranath B., Kathryn R. Hamilton, Oleg Zatsarinny, Klaus Bartschat, Matt A. P. Turner, Anna Dzarasova, and Jonathan Tennyson. 2021. "Electron Scattering Cross-Section Calculations for Atomic and Molecular Iodine" Atoms 9, no. 4: 103. https://doi.org/10.3390/atoms9040103