Slater Tip Yörüngemsiler Kullanarak Bir Elektronlu İki Merkezli Moleküler İntegrallerin Hesaplanması

Abstract

iiiSLATER T P YÖRÜNGEMS LER KULLANARAK B R-ELEKTRONLU K -MERKEZL MOLEKÜLER NTEGRALLER NHESAPLANMASIÖZETBu çal mada, Slater tip yörüngemsiler (STY) ve yard mc fonksiyonlarkullan larak line-up koordinat sisteminde bir elektronlu iki-merkezli örtme, nükleerçekim ve kinetik enerji integralleri incelenmi tir. Nükleer çekim ve kinetik enerjiintegralleri örtme integrali cinsinden ifade edilmektedir. Bu nedenle, öncelikle, bakuantum say s n n tamsay ve tamsay olmad durumlarda, örtme integralleri say salolarak hesaplanm ve daha sonra di er moleküler integraller incelenmi tir. Bulunansonuçlar literatürle iyi uyum sa lamaktad r.Anahtar kelimeler: Örtme integralleri, Slater tip yörüngemsi, Nükleer çekim integrali,Kinetik enerji integrali.ivCALCULATION OF ONE-ELECTRON TWO-CENTER MOLECULARINTEGRALS BY USING SLATER-TYPE ORBITALSABSTRACTIn this study, one electron two-center overlap, nuclear attraction and kineticenergy integrals have been studied by using STOs and auxilary functions in line-upcoordinate systems. Nuclear attraction and kinetic energy integrals have been expressedin terms of overlap integrals. Due to, firstly, overlap integrals have been calculatednumerically in case integer and noninteger of principal quantum numbers. And then, theother molecular integrals have been investigated. The obtained results were agreementwith literature.Key Words: Overlap integrals, Slater-type orbitals, Nuclear attraction integrals, Kineticenergy integrals.