, , , .. S =1. :
1s2 | ↑↓ | 2s2 | ↑↓ | 2p4 | ↑↓ | ↑ | ↑ |
. . GaussView Calculate → Gaussian Calculation Setup. : Job Type - energy, Method DFT B3LYP 6-31(d)G, Spin triplet, Job Title (, O_DFT_B3LYP_6-31dG_triplet_energy). Submit, , Title. Gaussian03 (.2.2), .
.2.2 Gaussian 03
( ) output *.chk. O_DFT_B3LYP_6-31dG_triplet_energy.chk. GaussView (.1.1). - (.2.3). 1a.u. = 1 =27.2. Alpha Beta .
.2.3 .
Visualize, ( ) Update. .2.4. , View → Cartesian Axes.
- , . , HOMO (High Occupied Molecular Orbital), .
(2.12)
2p↓ , 2p↑, , DFT B3LYP 6-31(d)G 0.317 a.u.=8.622 .
1. (1s22s12p3) , DFT B3LYP 6-31(d)G.
α- | E↑, a.u. | β- | ↓, a.u. | |
2p↑ | -0.369 | |||
2p↑ | -0.446 | |||
2p↑ | -0.446 | 2p↓ | -0.317 | |
2s↑ | -1.006 | 2s↓ | -0.848 | |
1s↑ | -19.291 | 1s↓ | -19.241 |
. 2.4 .