کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395167 | 1505656 | 2011 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spectroscopic and molecular properties of X1Σ+, a3Σ+, b3Î , d3Î, C1Σâ, e3Σâ, D1Î and A1Î electronic states of SiS molecule
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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 potential energy curves (PECs) of eight low-lying electronic states (X1Σ+, a3Σ+, b3Î , d3Î, C1Σâ, e3Σâ, D1Î and A1Î ) of SiS molecule were investigated with the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach with the correlation-consistent basis sets, aug-cc-pV5Z and aug-cc-pV6Z. Effect on the PECs by the relativistic correction is taken into account. The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian (DKH2) approximation. And the relativistic correction is made at the level of cc-pV5Z basis set. To obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). The PECs are extrapolated to the complete basis set (CBS) limit by the two-point total-energy extrapolation scheme. With these PECs, the spectroscopic parameters (Te, De, Re, Ïe, Ïexe, ÏeÑe, Be and αe) are determined and compared with those reported in the literature. With the PECs obtained by the MRCI+Q/DK+56 calculations, the vibrational levels and inertial rotation and centrifugal distortion constants of the first 30 vibrational states are calculated for each electronic state involved here when the rotational quantum number J is equal to zero. Comparison with the measurements shows that the present total-energy extrapolation could improve the quality of spectroscopic parameters. On the whole, as expected, the spectroscopic parameters and molecular constants closest to the experimental data are determined by the MRCI+Q/DK+56 calculations for these electronic states.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 969, Issues 1â3, 30 August 2011, Pages 17-26
Journal: Computational and Theoretical Chemistry - Volume 969, Issues 1â3, 30 August 2011, Pages 17-26
نویسندگان
Deheng Shi, Wei Xing, Xiaoniu Zhang, Jinfeng Sun, Zunlue Zhu, Yufang Liu,