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9 . VSEPR

1.

VSEPR( , Valence Shell Electron Pair Repulsion)

(Diatomic Molecule) (Molecular Orbital
Diagram) (magnetism) (Band gap)
(molecular orbital model) .

2.

) ?

.
.
(Molecular orbital theory)
VSEPR(Valence-shell electron-pair repulsion) .

) Valence Shell Electron Pair Repulsion(VSEPR) Theory

VSEPR . ( ,
) .
, .

1.
 ) (paramagnetism) (diamagnetism)

2.

(paramagnetism) .

. (diamagnetism) .

) (spin quantum number)

3.
(electron spin)
. . ms ,
-½, +½ . .
(Spin multiplicity) S , 2S+1 .

) (Molecular-Orbital Model)

(molecular orbital; MO)

. ,
. (H2) , ,
. MO
(Bonding molecular orbital) . ,
(Antibonding molecular orbital) . 1s
(molecular orbital
diagram) .
 4.

HOMO(highest occupied molecular orbital),

LUMO(lowest unoccupied molecular orbital)
HOMO-LUMO gap . ,
. ,
(Band) .
 3.

) Google Colab
1) https://colab.research.google.com [ –

] python .

2) ~.ipynb .

( ) !pip install pyscf pyscf .

( , Successfully intalled pyscf-N.N.N )

+
 ) VESTA
https://jp-minerals.org/vesta/en/download.html

1) .zip .

( VESTA.exe )

) A:
1) pyscf pyberny .

2) .

-
1, 2 : (import)
geo: Angstrom geo
Li 0. 0. 0. ( /x /y /z )
(;) (Enter)
mol = gto.M(…): pyscf gto
atom:
 basis: basis set
charge, spin:
verbose: output ( ) (0~9)
mydft = dft.RKS(mol, xc=’b3lyp’):
pyscf dft RKS (Restricted Kohn-Sham DFT, spin 0 )
gto.M mol B3LYP functional
,
optimize(mydft): (mydft) pyscf.geomopt.berny_solver optimize
. (geo)
geometry optimization

3) .

mol , ,…
x, y, z . (Angstrom )

4) .

- +
5) NO2 , NH4 , SF4, ClF3, BrF5 . (Homework)
( . spin=0 . .)
- , mol charge .

) B: (Diatomic Molecule) (molecular orbital diagram)

(magnetism)

1) . (N2)

-
mydft.run(): , b3lyp RKS mydft
. optimization DFT

2) output orbital occupation energy energy diagram .

7) O2 (spin=2 ). (Homework)
<O2 >
O 0. 0. 0.
O 0. 0. 1.2
8) Molecular orbital diagram (N2)

5, 6 2 ,
-0.427 Hartree .
-0.427 Hartree * 27.21eV/Hartree = -11.6 eV
 ) C:

1) .(Li2)

2) molecular orbital .
3) VESTA orbital .

4) Li4 (Li4 : Li2

Li4_linear ). (Homework)

< Li4 >

Li 0. 0. 0.
Li 0. 0. 3.
Li 0. 0. 6.
Li 0. 0. 9.
- HOMO-1, LUMO+1 .

- [Properties – Isosurfaces - Isosurface level] 0.035

4.

) ( ( ) )

:Å 2 3 4 5 6

NaCl - - - -
-
2.82
NO2 - - -
+
1.28 1.28
NH4 -
1.03 1.03 1.07 1.07
SF4 -
1.59 1.68 1.68 1.68
ClF3 - -
1.64 1.74 1.74
BrF5
1.76 1.82 1.82 1.82 t82
) (Diatomic Molecule) (molecular orbital diagram) (magnetism)

1) O2

<O2 >
O 0. 0. 0.
O 0. 0. 1.2

2) . N2 , O2 N2

. .
 )

1) Li4

< Li4 >

Li 0. 0. 0.
Li 0. 0. 3.
Li 0. 0. 6.
Li 0. 0. 9.

2) Li2 eV .

Go 0000
000 120 00

000 000
0000000
 5.
-
1) PCl5, SnCl3 , XeF4 , .
( )

2- 2-
2) N2 O2 N2 O2 (molecular orbital diagram) ,
2- 2-
N2 O2 . N2, O2
.
3) C Li2, Li4 , 2s
(Molecular Orbital Diagram) ,
(node) .( 4 )

4) Li2, Li4 HOMO-LUMO gap , Li8

.
 6.

1) Theodore E. Brown, 『Chemistry: The Central Science』, Pearson Education(2021)