KVANT-KIMYOSINING USULLARIDAN FOYDALANIB SPEKTRAL NATIJALARNI TAHLIL QILISH
Ключевые слова:
Raman spektroskopiyasi, ab initio, benzol, brombenzol, tebranish rejimlari, potensial to'siq.Аннотация
Aromatik uglevodorodlardan – benzol va brombenzol suyuqliklari Raman spektroskopiyasi yordamida 0-5000 cm-1 chastota diapazonida o‘rganildi. Molekulalarning turli chastotalar diapazonida tebranish rejimlari va ularning spektral kontur shakliga qo‘shgan hissasi kvant-kimyosining yarim empirik usuli yordamida tahlil qilindi. Kvant-kimyoviy hisoblashlar uchun ORCA dasturiy ta’minoti imkoniyatlari ko‘rsati berildi. Benzol va brombenzol potensial to'siqlarini hisoblash uchun yarim empirik usuldan foydalanish imkoniyati ko'rsatilgan.
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