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Title: Bound and autoionizing potential energy curves in the CH molecule
This article presents a method of computing bound state potential curves and autoionizing curves using fixed-nuclei R-matrix data extracted from the Quantemol-N software suite. It is a method based on two related multichannel quantum-defect theory approaches. One is applying bound-state boundary conditions to closed-channel asymptotic solution matrices, and the other is searching for resonance positions via eigenphase shift analysis. We apply the method to the CH molecule to produce dense potential-curve datasets presented as graphs and supplied as tables in the publication supplement.  more » « less
Award ID(s):
2110279 2102187
NSF-PAR ID:
10536089
Author(s) / Creator(s):
; ; ;
Publisher / Repository:
AIP Publishing, https://pubs.aip.org
Date Published:
Journal Name:
The Journal of Chemical Physics
Volume:
159
Issue:
22
ISSN:
0021-9606
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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