
phokku matricks

kwaandam mekkaaniksinte hartree-phokku reethiyil, oru nischitha koottam adisthaana vektarukalil oru nischitha kwaandam sisttathinte single electron energy oopparettare ekadeshamaayi kanakkaakkunna oru maatriksaanu phokku matricks.
oru aattomik allengil molecular systethinaayulla rutan samavaakyangal pariharikkan shramikkumbol ithu mikkappozhum computational rasathanthrathilaanu roopappedunnathu. phokku matricks yadhaarthathil kwaandam sisttathinte yadhaartha hamiltonian oopparettarude ekadesha kanakkanu. electron-electron vikarshanathinte phalangal sharashari reethiyil maathrame ithil ulppedunnulloo. phokku oopparettar oru electron oopparettaraayathinaal, athil electron paraspara bandha oorjjam ulppedunnilla.
phokku matricks nirvachikkunnath phokku oopparettaraanu. athinte pothuvaaya roopathil phokku oopparettar ezhuthunnu
ivide "i" motham "n" spin oorbittalukalkk mukaliloode oodunnu. clossed-shell kesil, speshyal oorbittalukal maathram pariganichukondu ithu lalithamakkaam. formula _ 2 padangal thanippakarppaanennum vyathyastha spinukalkkidayil exchange padangal poojyamaanennum shradhikkuka.
clossed-shell oorbittalukalum single oorbittalukalum anumaanikkunna niyantritha cases-
i"-th electroninte phokku oopparettaraaya dittarminantal tharamgapravartthanangal thaazhepparayunnavayaanu
evide
oro adhinivesha bhramanapathathilum rund electronukal ullathinaal coolumb oopparettare randukondu gunikkunnu. i"-th electroninu samanamaaya karakkamulla electronukalkku maathram poojyamallaatha phalam ullathinaal exchange oopparettare randukondu gunikkunnilla.
jodiyaakkaatha electronukalulla systengalkku phokku maatriksukalude niravadhi choisukalundu.

