| Intermolecular potential energy surface for the X-H_3^+ system |
| کد مقاله : 1155-PHYCHEM23 |
| نویسندگان |
|
حبیب جانی پور * دانشگاه یزد- پردیس علوم پایه- دانشکده شیمی |
| چکیده مقاله |
| Abstract The potential energy surface (PES) of X-H_3^+ (X is noble gas) system for different orientations of monomers towards each other is calculated by means of CCSD(T) method. The interaction energies obtained using the aug-cc-pVDZ and aug-cc-pVTZ basis sets are extrapolated to the complete basis set limit using extrapolated scheme. In order to improve the quality of the PES, fitting curve and counterpoise correction (CP) method were performed for the basis set superposition error (BSSE) for all calculations. Finally, a three-dimensional plot of intermolecular PES with its contour plot of the potential intermolecular interaction for the X-H_3^+ system is plotted. |
| کلیدواژه ها |
| Keyword:H_3^+; Intermolecular potential energy; ab initio computation; Fitting; contour plot. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |