Potential Energy Surfaces of He-CS۲, Ne-CS۲ and Ar-CS۲ Dimers : Second Virial Coefficient and Vibrational Energy Levels
عنوان مقاله: Potential Energy Surfaces of He-CS۲, Ne-CS۲ and Ar-CS۲ Dimers : Second Virial Coefficient and Vibrational Energy Levels
شناسه ملی مقاله: ISPTC15_0012
منتشر شده در پانزدهمین سمینار شیمی فیزیک ایران در سال 1391
شناسه ملی مقاله: ISPTC15_0012
منتشر شده در پانزدهمین سمینار شیمی فیزیک ایران در سال 1391
مشخصات نویسندگان مقاله:
M Tozihi - Chemistry Department, Isfahan University of Technology, Isfahan, Iran
H Farrokhpour - Chemistry Department, Isfahan University of Technology, Isfahan, Iran
خلاصه مقاله:
M Tozihi - Chemistry Department, Isfahan University of Technology, Isfahan, Iran
H Farrokhpour - Chemistry Department, Isfahan University of Technology, Isfahan, Iran
There are numerous experimental data on the relaxation of the CS۲ molecule by a variety of bath rare gases [۱,۲] which their interpretation needs to have an accurate potential energy surface for the interaction of CS۲ with the bath gas. The only report on the interaction of CS۲ with the rare gases is related to the work of Bruhel et al.[۳] In the present work, the potential energy surface (PES) of CS۲-Ar, CS۲-Ne and CS۲-He are calculated using ab initio method. The interaction second Virial coefficient (B۱۲) of the considered complexes are calculated using their calculated PES. In addition, the vibrational energy levels of the most stable configuration of each complex are also calculated.
کلمات کلیدی: potential energy surface, CCSD(T), SAPT, second virial coefficient, Vibrational levels.
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/1363328/