%0 Journal Article
%T Prediction of Photolysis Half-Lives of PCDD/Fs Adsorbed on Spruce Needles Optimized by Genetic Algorithm<br>应用遗传算法建立云杉针叶表面PCDD/Fs光解半衰期的预测模型
%A NIU Jun-feng
%A YU Gang
%A HAN Wen-ya
%A <br>牛军峰
%A 余刚
%A 韩文亚
%J 环境科学
%D 2005
%I 
%X Adopting quantum chemical parameters of PCDD/Fs computed with quantum chemical PM3 algorithm, quantitative structure-property relationship (QSPR) model, which could predict photolysis half-life (t1/2) of PCDD/Fs adsorbed to spruce Picea abies (L.) Karst.] needle surfaces, is established using genetic algorithm (GA) algorithm. It is considered that the main factors affecting lg t1/2 of PCDD/Fs are the energy of the highest occupied molecular orbital (EHOMO), ELUMO - EHOMO and average molecular polarizability (alpha). The lg t1/2 values increase with the increasing of EHOMO and a. The relationship between the lg t1/2 values and ELUMO - EHOMO is a parabolic curve. The lg t1/2 values increase with the increasing of ELUMO - EHOMO when ELUMO - EHOMO > or = 7.847 and decrease with the increasing of when ELUMO - EHOMO < or = 7.847.
%K 遗传算法
%K PCDD/Fs
%K 定量结构性质关系(QSPR)
%K 量子化学参数
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=3FF3ABA7486768130C3FF830376F43B398E0C97F0FF2DD53&cid=A7CA601309F5FED03C078BCE383971DC&jid=64CD0AA99DD39F69401C615B85F123EF&aid=2D1DD58B12E31CE6&yid=2DD7160C83D0ACED&vid=96C778EE049EE47D&iid=0B39A22176CE99FB&sid=D3E34374A0D77D7F&eid=27746BCEEE58E9DC&journal_id=0250-3301&journal_name=环境科学&referenced_num=7&reference_num=17