Bound and autoionizing potential energy curves in the CH molecule

被引：2

作者：

Hvizdos, David ^{[1
,2
]}

Forer, Joshua ^{[3
,4
]}

Kokoouline, Viatcheslav ^{[3
]}

Greene, Chris H. ^{[1
,2
]}

机构：

[1] Purdue Univ, Dept Phys & Astron, W Lafayette, IN 47907 USA

[2] Purdue Univ, Purdue Quantum Sci & Engn Inst, W Lafayette, IN 47907 USA

[3] Univ Cent Florida, Dept Phys, Orlando, FL 32816 USA

[4] Univ Bordeaux, Inst Sci Mol, CNRS, UMR 5255, F-33405 Talence, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2023年 / 159卷 / 22期

基金：

美国国家科学基金会;

关键词：

DISSOCIATIVE RECOMBINATION; STATES;

D O I：

10.1063/5.0177822

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：9

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