量子化学方法研究表面活性剂在气液界面上的吸附.pdfVIP

论 文 第52 卷 第5 期 2007 年3 月 * ( , 214122; , 201101; Department of Chemistry and Biochemistry, California State University, Fullerton, California 92834, USA. * , E-mail: zhengwuwang@) , B3LYP/6-311+G(d), CH (CH ) OSO − (H O) (n = 0~6). 3 2 7 3 2 n CH (CH ) OSO − . 6 3 2 7 3 , , ; , , S10 O9 C8 , S10 O11, S10 O12 S10 O13 . “ ”, “”, , . 6 , . [1]. , 1 Gibbs, [1,2]; [3~5], [7~13], B3LYP/6- 311+G(d), CH (CH ) OSO − (H O) (n = 0~6) 3 2 7 3 2 n , . (, . D0( , ) ), . , . Ryszard [6] 3 . ΔD0 . [7] Onsager : , D0 −ΔE ECH (CH ) OSO− =+ nEH O − ECH (CH ) OSO− (H O) , 3 2 7 3 2 3 2 7 3 2 n . D0 D0CH (CH ) OSO− (H O) =− D0CH (CH ) OSO− (H O) − . , 3 2 7 3 2 n 3 2 7 3 2 n 1 CH (CH ) OSO −