Etot , :
(2.12)
Tn , :
Te - ,
Eee . :
rij i j.
Een .
Zα α, Riα i α.
Enn - . :
Rαβ α β.
, , -, , .
. () , r0 . r0 .
, , 0.6 Å 2 Å 0.1 Å. DFT B3LYP 6-31(d)G, Spin - . (File → Open) , , O_DFT_B3LYP_6-31dG_trip_energy.log, GaussView Results → Summary. Gaussian Calculation Summary (.2.5). E( ) 1a.u.=1=27.2 .
.2.5 , Gaussian Calculation Summary
r .2.6. r=r0 ≈1.2 Å.
. 2.6
2. : DFT B3LYP 6-31(d)G. r, .
, . .2.7 .
. 2.7 .
1.5 , , 2 p - (. 2.7. , ). . r =0.2 8 2 (, ). , r0 ≈ 1.2 Å.
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: , , , ( ), O2 , . , , . .