کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575322 | 1504345 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Franck-Condon simulation of the photoelectron spectrum of SO2- including Duschinsky effects
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
A theoretical method to calculate multidimensional Franck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectrum of the anion SO2-. Geometry optimizations and harmonic vibrational frequency calculations have been performed on the XË1A1 state of SO2 and XË2B1 state of SO2-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of SO2-. The theoretical spectra obtained by employing CCSD(T)/6-311+G(2d,p) values are in excellent agreement with the experiment. In addition, the equilibrium geometric parameters, re(OS) = 0.1508 ± 0.0005 nm and θe(O-S-O) = 113.5 ± 0.5°, of the XË2B1 state of SO2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 314, Issues 1â3, 18 July 2005, Pages 317-322
Journal: Chemical Physics - Volume 314, Issues 1â3, 18 July 2005, Pages 317-322
نویسندگان
Jun Liang, Haiyang Li,