Molecular Orbitals-Boron Oxygen Pyridine v3

of 2 /2
Boron 2 B m Energy (Ha) 2 -24.63649 4 -24.51843 α HOMO-1 E= – 10.51 eV 2s 1 β HOMO E= – 9.23 eV 2s 2 β LUMO E= – 1.82 eV 2p x β LUMO+1 E= – 1.82 eV 2p z β LUMO+2 E= – 0.568 eV 2p y α HOMO E= – 4.75 eV 2p y α LUMO – 2.19 eV 2p x α LUMO+1 – 2.19 eV 2p z Show the orbitals for the multiplicity with lowest energy

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Molecular orbitals/ HOMO LUMO bands of Boron Oxygen and Prydine

Transcript of Molecular Orbitals-Boron Oxygen Pyridine v3

Boron LUMO+1 2.19 eV 2pz LUMO+2 E= 0.568 eV 2py LUMO+1 E= 1.82 eV 2pz LUMO E= 1.82 eV 2px

LUMO 2.19 eV 2px

HOMO E= 4.75 eV 2py

2B

m

Energy (Ha) -24.63649 -24.51843

Show the orbitals for the multiplicity with lowest energy

2 4

HOMO E= 9.23 eV 2s2 HOMO-1 E= 10.51 eV 2s1

Molecular OrbitalsOxygen Atomic Orbitals Oxygen m=3 E= -75.03133 Ha

Pyridine Molecular Orbitals Pyridine m=1 E= -248.18842 Ha L: -0.69 eV H: -6.93 eV

L: -4.24 eV

H: -10.10 eV H: -8.64 eV

Atomic and molecular orbitals are calculated for the analysis of molecules electronic structure