CH2CHO分子阴离子和自由基的电子和光谱性质

IF 0.7 4区物理与天体物理 Q4 PHYSICS, MULTIDISCIPLINARY

Bulletin of the Lebedev Physics Institute Pub Date : 2025-08-20 DOI:10.3103/S1068335625602353

A. V. Mekshun, A. A. Narits

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引用次数: 0

摘要

计算了CH2CHO分子的中性自由基和阴离子的势能面。分析了中性分子存在两种可选电子构型的影响。给出了自由基基态能量和价键负离子基态能量与关键几何参数关系的新数据。确定了价键态和偶极键态阴离子间跃迁的振荡强度。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Electronic and Spectral Properties of an Anion and a Radical of the CH2CHO Molecule

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Electronic and Spectral Properties of an Anion and a Radical of the CH2CHO Molecule

Potential energy surfaces of a neutral radical and an anion of the CH₂CHO molecule are calculated. The effect of the presence of two alternative electronic configurations of the neutral molecule is analyzed. New data are presented on the dependence of the energies of the ground states of the radical and valence-bound negative ion on the key geometric parameters. The oscillator strengths of the transition between the valence-bound and dipole-bound anion states are determined.

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来源期刊

Bulletin of the Lebedev Physics Institute PHYSICS, MULTIDISCIPLINARY-

CiteScore

0.70

自引率

25.00%

发文量

审稿时长

6-12 weeks

期刊介绍： Bulletin of the Lebedev Physics Institute is an international peer reviewed journal that publishes results of new original experimental and theoretical studies on all topics of physics: theoretical physics; atomic and molecular physics; nuclear physics; optics; lasers; condensed matter; physics of solids; biophysics, and others.