کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376220 | 1504314 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this paper, we present a new computational QM method for the study of structural properties (i.e. equilibrium geometry) of molecular systems at very high pressure. The procedure is based on the polarizable continuum model (PCM) method, usually used to study molecular solutes under standard pressure conditions. The paper considers two critical items: the definition of the pressure and the elaboration of an analytical code for the calculation of molecular gradients. The method has been developed at HF and DFT levels, with computational costs comparable with those of similar calculations in vacuo. The numerical examples regarding the equilibrium geometries and conformational energies of 1,3-butadiene under high pressure give an indication of the potentialities of the approach and of the problems to which it may be applied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 135-141
Journal: Chemical Physics - Volume 344, Issues 1â2, 22 February 2008, Pages 135-141
نویسندگان
Roberto Cammi, Vincenzo Verdolino, Benedetta Mennucci, Jacopo Tomasi,