کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417107 | 1506912 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopic investigations on AsH(X3룉) radical using CCSD(T) theory in combination with correlation-consistent quintuple basis set
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The equilibrium internuclear separations, harmonic frequencies and potential energy curves of the AsH(X3Σâ) radical have been calculated using the coupled-cluster singles-doubles-approximate-triples [CCSD(T)] theory in combination with the series of correlation-consistent basis sets in the valence range. The potential energy curves are all fitted to the Murrell-Sorbie function, which are used to reproduce the spectroscopic parameters such as De, ÏeÏe, αe, Be and D0. The present D0, De, Re, Ïe, ÏeÏe, αe and Be obtained at the cc-pV5Z basis set are of 2.8004 eV, 2.9351 eV, 0.15137 nm, 2194.341 cmâ1, 43.1235 cmâ1, 0.2031 cmâ1 and 7.3980 cmâ1, respectively, which almost perfectly conform to the measurements. With the potential obtained at the UCCSD(T)/cc-pV5Z level of theory, a total of 18 vibrational states is predicted when the rotational quantum number J is set to equal zero (J = 0) by numerically solving the radial Schrödinger equation of nuclear motion. The complete vibrational levels, classical turning points, inertial rotation and centrifugal distortion constants are determined when J = 0 for the first time, which are in excellent agreement with the experiments.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 8-12
Journal: Journal of Molecular Structure: THEOCHEM - Volume 911, Issues 1â3, 15 October 2009, Pages 8-12
نویسندگان
Deheng Shi, Hui Liu, Jinfeng Sun, Jinping Zhang, Yufang Liu, Zunlue Zhu,