计算了Hydroperoxyaldehydes的吸收截面和光解率
Nanna F Christensen1, Raphael Odai2, Kelvin H Bates2
1Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
光解是氧甲基硫酸盐 (HPMTF) 和其他氧甲的微小大气损失途径. 预测光解速率的结构-活性关系是不可靠的,因为没有考虑异原子效应.
科学领域:
- 大气中的化学成分
- 计算化学是一种计算化学.
- 环境科学环境科学
背景情况:
- 氧化是大气中挥发性有机化合物的氧化产物.
- 氧甲硫酸盐 (HPMTF) 是一种由二甲基硫化物形成的显著氧甲.
- 了解HPMTF的大气命运对于评估其对硫酸盐生产的影响至关重要.
研究的目的:
- 计算HPMTF和相关的化的电子吸收截面.
- 为了估计这些化合物的大气光解速率.
- 评估结构-活性关系的可靠性,以预测光解.
主要方法:
- 核组合方法计算电子吸收横截面.
- 使用光谱数据计算大气光解速率.
- 在全球大气模型中实现HPMTF的吸收截面.
主要成果:
- 光解是大气中HPMTF的一种轻微损失途径.
- 对光解速率的结构-活性关系预测是不可靠的,特别是当忽视异原子效应时.
- 具有α-异原子 (O或N) 的氧化物呈现微不足道的光解.
结论:
- 光解在从大气中去除HPMTF的过程中起到有限的作用.
- 精确的光解速率计算需要考虑异原子效应,而不仅仅是功能组.
- 存在α-异性原子显著降低了hydroperoxyaldehydes的光解性降解.
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