Bulletin of the American Physical Society
76th Annual Gaseous Electronics Conference
Volume 68, Number 9
Monday–Friday, October 9–13, 2023; Michigan League, Ann Arbor, Michigan
Session FW4: Dissociation and Recombination
1:30 PM–3:15 PM,
Wednesday, October 11, 2023
Room: Michigan League, Koessler
Chair: Klaus Bartschat, Drake University
Abstract: FW4.00005 : Electronic structure calculations of NO potential curves and associative ionization (AI) cross sections and their impact on atmospheric entry modeling*
3:00 PM–3:15 PM
Presenter:
E Papajak
(NASA Ames Research Center, AMA Inc)
Authors:
E Papajak
(NASA Ames Research Center, AMA Inc)
David W. Schwenke
(NASA Ames)
Winifred Huo
(NASA Ames Research Center, S&T Corp)
Richard L Jaffe
(NASA Ames Research Center)
In this work, we calculate potential energy curves for the ground and excited electronic states of NO and NO+ using the newly developed improved internally contracted multi-reference configuration interaction method (i2cMRCI) and compare the new curves to computations from the literature and spectroscopic data. The adiabatic potential curves are transformed to a diabatic representation, which is used in time-dependent wave packet calculations for each electronic and vibrational state. Based on the computed wave functions for nuclear motion, T-matrix and cross sections for the DR and AI are computed, including the low energy metastable atomic states. The effect of coupling between the electronic states is explored. DR and AI rate coefficients are compared with available experimental data and the rate coefficient expressions used in radiation calculations. The impact of the ionization rate coefficients on the predicted UHF communication attenuation by the plasma is also shown.
*The research described in this publication was carried out in the Aerothermodynamics Branch of NASA Ames Research Center and funded by the NASA Space Technology Mission Directorate Entry Systems and Modeling project under a contract NNA15BB15C to AMA Inc.
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