Rentgenabsorbcijas spektru kvantu ķīmiska interpretācija perovskita tipa savienojumos

6533b7d4fe1ef96bd1262c72

RESEARCH PRODUCT

Rentgenabsorbcijas spektru kvantu ķīmiska interpretācija perovskita tipa savienojumos

Dmitrijs Bočarovs

subject

description

Rentgenabsorbcijas spektroskopija ir viena no aktuālām metodēm, ar kuras palīdzību mēs varam pētīt materiālus un savienojumus, iegūstot informāciju par savienojuma lokālo elektronu un atomāro struktūru. Kvantu ķīmija apskata vielas uzbūves, reakcijas spēju un ķīmisko saišu jautājumus, izmantojot kvantu mehānikas priekšstatus. Darbs ir saistīts ar skābekļa K-malas rentgenabsorbcijas spektroskopijas eksperimentālo rezultātu interpretāciju WO3 un AWO3 perovskita veida savienojumiem (A ir pirmās grupas jons: H, Li, Na, K, Rb, Cs) izmantojot kvantu ķīmijas DFT (blīvuma funkcionāļa teorijas) aprēķinus no pirmajiem principiem (ab initio) un daudzkārtīgas izkliedes teorijas pieeju. Teorētisko aprēķinu rezultāti, kuri ir iegūti ar FEFF 8.2 un CRYSTAL 2003 programmatūras palīdzību, uzrāda kvalitatīvu sakritību ar zināmajiem eksperimentālajiem datiem.

year	journal	country	edition	language
2006-01-01

https://dspace.lu.lv/dspace/handle/7/17574

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