کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9577321 | 1505180 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Low-lying electronic states of the OCS+ ion studied using multiconfiguration second-order perturbation theory
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The 12Î (X2Î ), 22Î , 12Σ+, 32Î , 42Î , and 22Σ+ states of the OCS+ ion were studied using the CASSCF and CASPT2 methods with a contracted ANO basis and 32Î and 42Î are characterized as shake-up ionization states. The CASSCF frequency calculations indicate that the 12Î , 22Î , 12Σ+, and 22Σ+ primary ionization states represent minima in the potential energy surfaces (PESs), and accurate CASPT2 adiabatic excitation energy (T0) calculations support assignments of the A, B, and C states to 22Î , 12Σ+, and 22Σ+, respectively. The CASSCF frequency calculations indicate that 32Î and 42Î represent saddle points in the PESs. We found minima in the PESs of the 52Aâ² and 42Aâ³ states (related to 42Î ), and the CASPT2 T0 values for 52Aâ² and 42Aâ³ are between the T0 values of B2Σ+ and C2Σ+. The observed satellite bands between the B and C bands in spectrum can be (partially) attributed to 52Aâ² and 42Aâ³.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 416, Issues 1â3, 29 November 2005, Pages 107-112
Journal: Chemical Physics Letters - Volume 416, Issues 1â3, 29 November 2005, Pages 107-112
نویسندگان
Bo-Zhen Chen, Ming-Bao Huang, Hai-Bo Chang,