کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575328 | 1504346 | 2005 | 15 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study of the SiCNH isomers
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We have studied the lowest-lying species of the SiCNH system, which is of astrophysical and general chemical interest. We have characterized 12 singlet and triplet species, established an energy ordering and computed the enthalpies of formation using accurate ab initio methods that include basis set and wavefunction extrapolations. The lowest-lying form is NCSiH(1Aâ²). CNSiH(1Aâ²) and c-SiNCH(1Aâ²) are only 2.2 and 3.8Â kcal/mol higher in energy, whereas SiNCH(1Aâ²), SiCNH(1Aâ²) and c-SiCNH(1Aâ²) lie at 29.3, 30.3 and 33.1Â kcal/mol, respectively. The most stable triplets are NCSiH(3Aâ³) (26.5Â kcal/mol), SiCNH(3Aâ³) (29.1Â kcal/mol) and SiNCH(3Aâ³) (29.3Â kcal/mol); the last two species are very close in energy to the corresponding singlets, SiCNH(1Aâ²) and SiNCH(1Aâ²). The electronic structure has been rationalized through the natural bond orbital method. The vertical electronic spectrum has been computed by multi-reference configuration interaction methods. All the singlet species present 11Aâ³ as the lowest-lying excited singlet. The corresponding transition from the ground state has a moderate intensity in the case of NCSiH(1Aâ²) and CNSiH(1Aâ²). There is, at least, one intense valence transition in each of the singlet forms, although they tend to be of relatively high energy. SiNCH(1Aâ²) and SiCNH(1Aâ²) have very small 11Aâ³-X1Aâ² vertical gaps (15.7 and 9.22Â kcal/mol), respectively. Among the triplet species, SiNCH(3Aâ³) and SiCNH(3Aâ³) present rather intense valence transitions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 313, Issues 1â3, 27 June 2005, Pages 1-15
Journal: Chemical Physics - Volume 313, Issues 1â3, 27 June 2005, Pages 1-15
نویسندگان
J.R. Flores, I. Pérez-Juste, L. Carballeira,