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Kvant kimyosi

Kvant kimyosi — nazariy kimyoning bir boʻlimi. Kimyoviy birikmalarning tuzilishi, fizik-kimyoviy xossalarini kvant nazariyasi, xususan, kvant mexanika qonuniyatlari asosida oʻrganadi. K.k. elementlarning valentligi, atomlararo kimyoviy bogʻning tabiati, molekulalarning spektroskopik, elektrik, magnit xossalari, reaksion faolligi va tuzilishi masalalarini taxlil qiladi. Shu nuqtai nazardan K. k. fizika va kimyo fanlari oʻrtasidagi nazariy (mustaqil) fan hisoblanadi.

K.k.ning vazifasi — kimyo muammolarini hal qilishda nazariy va hisoblash boʻyicha kvant mexanikasining matematik uslublaridan foydalangan holda kimyoviy moddalarning tuzilishini oʻrganib, maqbul xossali kimyoviy birikmalar olish usullarini tanlab berishdan iborat.

Molekulalarning tuzilishi, atomlararo kimyoviy bogning tabiatini hisoblash yoʻli bilan aniklashda shveysar fizigi V. Pauli prinsipi asosida Avstriya fizigi E. Shredinger tenglamasining yechimi topiladi. Agar tizimning toʻlqin funksiyasi analitik koʻrinishda maʼlum boʻlsa, molekulalarning har xil fizik-kimyoviy tavsiflarini topish mumkin. Afsuski, 2 va undan ortiq oʻzgaruvchanli tizimlar uchun (bir elektronli N+ ioni va shunga oʻxshash ionlar bundan mustasno) Shredinger tenglamasining yechimi topilgan emas. Shuning uchun murakkab molekulalarning fizikkimyoviy xossalari, tuzilishini kvant mexanikaning matematik qurilmasi yordamida oʻrganishda K. k.ning bir nechta nazariyalari taklif qilingan. 1927-yilda V. Geytler va F. Londonlar asos solgan va 1930-yillarda Amerika fiziklari J. Sleyter, L. Polinglar tomonidan rivojlantirilgan valent maydon nazariyasi; 1929-yilda nemis fizigi X. Betening kristall va maydon nazariyasi va Amerika fizik-kimyogari R. Malliken, F. Gundlar taklif qilgan molekulyar orbital (MO) nazariyalar shular jumlasidandir. Hozirgacha oʻtkazilgan nazariy hisoblashlar molekulalarning tuzilishi qay darajada murakkabligidan qatʼi nazar MO nazariyasi qoniqarli natijalar berishini koʻrsatdi. MO nazariyasi boʻyicha molekuladagi har bir elektron molekulani tashkil qilgan atom yadrolari va boshqa elektronlarning elektromagnit maydoni taʼsirida boʻladi. Agar sistemada bitta. atom yadrosi boʻlsa, uning elektron tuzilishi atom orbital (AO) nazariyasi asosida tushuntiriladi. AO nazariyasi oʻz navbatida MO nazariyasining xususiy holati hisoblanadi. MO nazariyasi bir elektronli yaqinlashishga asoslangan. Bunda har bir elektron oʻzicha aldama mustaqil zarracha boʻlib, oʻziga xos toʻlqin funksiyasi bilan ifodalanadi. Bunda bir elektronli molekulyar orbitalga atom orbitalining chiziqli kombinatsiyasi (AOCHK) deb qaraladi. (AOCHK — MO — yaqinlashish). Hoz. zamon rivojlangan hisoblash texnikasida molekulalarning energetik, magnit va b. xossalarini K.k. nazariyasi asosida oʻrganish uchun bir necha maxsus dasturlar ishlab chiqilgan. Bunday dasturlar kompyuter yordamida taxlil qilinib, molekulalarning geometrik holati, atomlardagi elektron zichligi qiymati, atomlararo masofa va boshqa kattaliklar hisoblab chiqiladi. Natijada molekulaning tuzilishi, uning reaksion faolligi oʻrganiladi. Nazariy hisoblashlar asosida yangi, maqbul xossali kimyoviy birikmalarning tarkibi aniqlanadi va ularni olish usullari ishlab chiqiladi. Oʻzbekistonda K.k. sohasidagi nazariy ishlar va ularni amaliyotga qoʻllash boʻyicha ilmiy izlanishlar akad. N. A. Parpiyev va uning shogirdlari rahbarlik qilayotgan ilmiy jamoalarda davom ettirilmokda. K.k. usullari mol. biologiyada, mas, biologik membranalar molekulalarini hisob-lashda, muskullar va b.ni modellashtirishda qoʻllanadi. Kvant kimyoviy hisoblashlar nazariy fizika usullari yordamida olingan maʼlumotlar bilan birgalikda materialshunoslikda elektr va magnit xossalari oldindan belgilab olingan qotishmalar, yarimoʻtkazgichlar, kompozitsion materiallar va b. olishda qoʻllanadi.

Adabiyot

  • Sovremennie problemi kvantovoy ximii. Stroyeniye i svoystva molekul, L., 1986. Sovremennie problemi kvantovoy ximii. Metodi kvantovoy ximii v teorii mejmolekulyarnix vzaimodeystviy i tverdix tel, L., 1987; Kvantovaya ximiya molekulyarnix sistem i kristalloximiya silikatov, L.,1988.

Omonulla Xoʻjayev.[1]

Manbalar

  1. ↑ OʻzME. Birinchi jild. Toshkent, 2000-yil
Bu maqolada boshqa til boʻlimlariga ishorat yoʻq.
Siz ularni topib va ushbu maqolaga qoʻshib, loyihaga yordam berishingiz mumkin.


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