Kimyoda kompyuter modellashtirish” fanidan savollar Kvant-mexanikasining asosiy tenglamasi?

22. Konformatsion izlanishlar: ichki aylanish baryerini o’rganish? Etan molekulasi misolida metil guruhining ikkinchi metil guruhiga nisbatan ichki aylanishini qaraymiz. Buni Mopac dasturida bajarish juda qulay. Mopac z-matritsasi tuzish bo’limida ta’kidlanganidek, torsion bog’ uzunligi kattaligidan keyingi “1” soni “-1”qilib kiritilsa, ushbu torsion burchakni berilgan nuqta (POINT) va qadam (STEP) asosida aylantirish hisoblashi bajariladi.

Aytaylik, H7-C2-C1-H4 torsion burchakni C2-C1 o’qi atrofida aylantirish kerak. Ushbu torsion burchak 59.99° ekanligini z-matritsadan ko’rishimiz mumkin. Torsion burchakdan (59.9989 -dan) keyingi 1 soni (aylanaga olingan) muqobillash jarayonida ushbu torsion burchakni ham muqobillash kerakligini bildiradi. Ushbu 1 soni oldiga “-” ishorasini qo’ysak dastur “Reaction coordinate calculation” hisoblashi amalga oshirilishini tushunadi.