摘要
化学品的大量生产和使用对环境和人们构成生态和健康风险.近年来量子化学研究方法广泛应用于化学品环境污染过程与归趋研究,理论计算结果均得到传统实验研究的较好验证.因此,本文综述了量子化学计算在化学品环境污染研究中的诸多应用.文章首先简介了量子化学基本原理及计算内容,阐述了小分子基态及激发态、生物大分子和无机大分子的量子化学计算方法及在化学品环境污染领域中的应用,结合过渡态理论,半定量计算可以得到化学品在环境中发生的迁移转化行为,从而为化学品环境管理和风险评估提供基础数据和理论依据.
A large number of chemicals have been produced and used in our daily life,which pose great threats to ecosystems and human health.Quantum chemistry methods have been widely used in investigating the occurrence and fate of chemicals in environment over the past few decades,furthermore the theoretical calculation results have been well confirmed by laboratory experiments.Thus,the quantum chemistry calculation methods and their applications in studying the pollution and environmental safety of chemicals were reviewed in this paper.The basic principle and theories of quantum chemistry were firstly introduced,and the calculation methods for ground state and excited state small molecules,biological macromolecules and inorganic macromolecules were elaborated.Chemical migration and transformation behaviors in the environment could be semi-quantitatively calculated by quantum chemistry with the transition state theory,which provides basic data and theoretical basis for environmental management and risk assessment of chemicals.
作者
彭涛
杨滨
徐超
杨雷
应光国
PENG Tao;YANG Bin;XU Chao;YANG Lei;YING Guangguo(State Key Laboratory of Organic Geochemistry,Guangzhou Institute of Geochemistry,Chinese Academy of Science,Guangzhou,510640,China;SCNU Environmental Research Institute,Guangdong Provincial Key Laboratory of Chemical Pollution and Environmental Safety,South China Normal University,Guangzhou,510006,China;Ministry of Education Key Laboratory of Theoretical Chemistry of Environment,School of Chemistry and Environment,South China Normal University,Guangzhou,510006,China;University of Chinese Academy of Sciences,Beijing,100049,China)
出处
《环境化学》
CAS
CSCD
北大核心
2020年第4期876-890,共15页
Environmental Chemistry
基金
国家自然科学基金(41877358,21806043)
广州市科技创新发展专项资金(201804010108)资助
关键词
量子化学
化学品
环境污染
quantum chemistry
chemicals
environmental pollution
