کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376249 | 1504315 | 2008 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Photodissociation of OBrO through the excited 22Aâ³(12A2) electronic state: Theoretical prediction of the absorption cross-section
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Extensive highly correlated multireference configuration interaction calculations were carried out to generate for the first time full three-dimensional (3D) potential energy surfaces of the 12Aâ³(12B1) ground state and the most important 22Aâ³(12A2) excited electronic state of OBrO. Because of the bound character of the 22Aâ³ excited state, i.e. a barrier of about 0.75 eV, relative to the 22Aâ³ potential minimum, must be overcome for dissociation into the BrO + O channel, only indirect dissociation is possible and a highly structured absorption spectrum is expected. The other possible dissociation channel of OBrO supplying Br + O2 should play only a minor role, because a large barrier of about 1.7 eV, relative to the 22Aâ³ potential minimum hinders the dissociation. The calculated 12Aâ³ and 22Aâ³ 3D surfaces were used in three-dimensional (3D) time-dependent wave-packet calculations to obtain a first theoretical estimation of the absorption cross-section for the dissociation through the 22Aâ³ excited state of OBrO. The calculated value of 21.7 Ã 10â18 cm2 is in reasonable agreement with experimental findings (13-20 Ã 10â18 cm2). Despite the close correspondence of theory and experiment, the calculations have shown a sensitive dependence on the potential energy data and the value of the transition dipole moment so that a reliable quantitative theoretical prediction of absorption cross-sections remains a difficult task.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 343, Issues 2â3, 29 January 2008, Pages 303-310
Journal: Chemical Physics - Volume 343, Issues 2â3, 29 January 2008, Pages 303-310
نویسندگان
Reinhard Vetter,