کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418489 | 1506950 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio calculations and Franck-Condon analysis of photoelectron spectra of PO2-
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Geometry optimization and harmonic vibrational frequency calculations have been performed on the XË2A1 state of PO2 radicals and XË1A1 state of PO2- anions. Franck-Condon analysis and spectral simulations were carried out on the PO2(X2A1)-PO2-(X1A1) photodetachment process. The theoretical spectra obtained by using CCSD/6-311+G(2p, d) values are in agreement with the observed one. In addition, the equilibrium geometry parameters, r(PO) = 1.504 ± 0.005 Ã
and â (OPO) = 119.0 ± 0.2°, of the XË1A1 state of PO2- are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. Furthermore, through the different methods, our best calculated electron affinity is 78.80 cal molâ1, which is in excellent agreement with the experimental value and other theoretical values.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 851, Issues 1â3, 28 February 2008, Pages 40-45
Journal: Journal of Molecular Structure: THEOCHEM - Volume 851, Issues 1â3, 28 February 2008, Pages 40-45
نویسندگان
Zhang Xianyi, Wu Jun, Wang Fei, Cui Zhifeng,