کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375609 | 1504299 | 2009 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structure of methylene peroxide is a balance between zwitterionic and biradical valence structures. In this work we study how this balance is changed by an aqueous solvent, and what effect this has on the nuclear structure. A combined quantum chemical statistical mechanical method with an explicit representation of the solvent is used. The multiconfigurational quantum chemical method used, is very similar in quality to the complete active space self-consistent-field (CASSCF) method. The optimized structure of methylene peroxide in aqueous solution is reported along with properties of the solvation such as radial distribution functions for the surrounding water. The solvent increases the contribution from the zwitterionic form in the wave function. Moreover the lowest energy absorption of methylene peroxide in water is computed. Our best estimate is 2.94Â eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 359, Issues 1â3, 18 May 2009, Pages 118-125
Journal: Chemical Physics - Volume 359, Issues 1â3, 18 May 2009, Pages 118-125
نویسندگان
Jose Manuel Hermida-Ramón, Anders Ãhrn, Gunnar Karlström,