کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376945 | 1389375 | 2006 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of strong electron correlations in Ti8C12 Met-Car
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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 results of multireference configuration interaction (MRCI) with single and double excitations and single reference coupled cluster (CCSD(T)) calculations on Ti8C12 metallocarbohedryne (Met-Car) are reported. The distortions of the Td structure to D2d and C3v structures due to the Jahn-Teller effect are studied. It is shown that the Ti8C12 wave function has significant multireference character. The choice of the active space for multireference self-consistent field (MCSCF) calculations is discussed. The failure of multireference perturbation theory with a small active space is attributed to multiple intruder states. A new, novel type of MCSCF calculation, ORMAS (occupation restricted multiple active spaces) with a large active space are carried out for several electronic states of Ti8C12. The Jahn-Teller distorted D2d1A1 (nearly Td) structure is predicted to be the Ti8C12 ground state. Predictions of the Ti8C12 ionization potential with different ab initio methods are presented.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 326, Issue 1, 11 July 2006, Pages 97-106
Journal: Chemical Physics - Volume 326, Issue 1, 11 July 2006, Pages 97-106
نویسندگان
Sergey A. Varganov, Mark S. Gordon,