Molecular Orbitals-Boron Oxygen Pyridine v3
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
description
Molecular orbitals/ HOMO LUMO bands of Boron Oxygen and Prydine
Transcript of Molecular Orbitals-Boron Oxygen Pyridine v3
Boron
2B
m Energy (Ha)
2 -24.63649
4 -24.51843
α HOMO-1E= – 10.51 eV
2s1
β HOMOE= – 9.23 eV
2s2
β LUMOE= – 1.82 eV
2px
β LUMO+1E= – 1.82 eV
2pz
β LUMO+2E= – 0.568 eV
2py
α HOMOE= – 4.75 eV
2py
α LUMO– 2.19 eV
2px
α LUMO+1– 2.19 eV
2pz
Show the orbitals for the multiplicity with lowest energy
Oxygenm = 3 E= -75.03133 Ha
Molecular Orbitals
Oxygen Atomic Orbitals
Hβ: -8.64 eV
Hα: -10.10 eV
Lβ: -4.24 eV
Pyridinem=1E= -248.18842 Ha
Pyridine Molecular Orbitals
H: -6.93 eVL: -0.69 eV
Atomic and molecular orbitals are calculated for the analysis of molecules electronic structure