ChiralJon
H2 Virtual Orbital
A diatomic hydrogen (H2) unoccupied (virtual) molecular orbital = 80.0 eV; π* antibonding (degenerate pair, EG) GAMESS 18 RHF 6-31+G(d,p) geometry-optimized structure (total energy = -1.1313 a.u.) and Jmol visualization. D∞h point group symmetry. The other identical molecular orbital is orthogonal to this. Of course, the H-H σ bond HOMO is much lower in energy.
Hartree–Fock (HF) method is a method of approximation for the determination of the wave function (Ψ).
Using electron correlation energy correction using configuration interaction (CIS) with the same HF geometry and basis set, the post self-consistent field HOMO→π* excitation (ground state → seventh or eigth excited states; state 1EG) is 81.59 eV (λ = 15.20 nm). Seventh or eighth excite state energy is 1.8669 a.u. (50.80 eV). [This should be compared to the GAMESS 16 DFT PE0 6-31+G(d,p) energy minimum (E = -1.1670 a.u.), whose virtual π* = 71.56 (degenerate pair) and TDDFT σ→π* excitation energies = 79.0 eV (λ = 15.69 nm). Calculated H-H bond length = 0.74 Å from DFT.]
At exceedingly high pressures (experimentally observed at 465-495 GPa and very low temperatures) or thought close to the core of Jupiter (whose atmosphere is mostly hydrogen), metallization of hydrogen occurs.
For the solid phase IV under certain conditions (and at a lower pressure of 200-350 GPa), this would involve promotion and extensive delocalization of electrons in 2p orbitals (or delocalized π bonds) analogous to graphene carbon units (here H6 hexagonal rings, but clearly with fewer electrons between the atoms compared to carbon). The pressure would lower the 1s→2p energy gap, by destroying the closed-shell electronic structure. This could be considered a transition phase (with some electrical conductivity and π-π Van der Waals forces) prior to achieving metallization at higher pressures.
The generation of eddy currents from conducting materials in Jupiter's swirling liquid metallic hydrogen core region give rise to the magnetosphere and aurorae. In liquid form (LMH), it is best to consider protons surrounded by a sea of mobile electrons (compare with metals, although the latter contain bound core electrons).
Metallic hydrogen is the most abundant substance in the Solar System and present in exoplanets. Hydrogen is also a common rocket fuel.
Out of the Solar System, in exceedingly strong magnetic fields (e.g. atmospheres of white dwarfs), triplet hydrogen forms perpendicular paramagnetic bonding, arising from the stabilization of antibonding orbitals in a perpendicular orientation relative to the magnetic field. This is clearly different to covalent bonding.
H2 Virtual Orbital
A diatomic hydrogen (H2) unoccupied (virtual) molecular orbital = 80.0 eV; π* antibonding (degenerate pair, EG) GAMESS 18 RHF 6-31+G(d,p) geometry-optimized structure (total energy = -1.1313 a.u.) and Jmol visualization. D∞h point group symmetry. The other identical molecular orbital is orthogonal to this. Of course, the H-H σ bond HOMO is much lower in energy.
Hartree–Fock (HF) method is a method of approximation for the determination of the wave function (Ψ).
Using electron correlation energy correction using configuration interaction (CIS) with the same HF geometry and basis set, the post self-consistent field HOMO→π* excitation (ground state → seventh or eigth excited states; state 1EG) is 81.59 eV (λ = 15.20 nm). Seventh or eighth excite state energy is 1.8669 a.u. (50.80 eV). [This should be compared to the GAMESS 16 DFT PE0 6-31+G(d,p) energy minimum (E = -1.1670 a.u.), whose virtual π* = 71.56 (degenerate pair) and TDDFT σ→π* excitation energies = 79.0 eV (λ = 15.69 nm). Calculated H-H bond length = 0.74 Å from DFT.]
At exceedingly high pressures (experimentally observed at 465-495 GPa and very low temperatures) or thought close to the core of Jupiter (whose atmosphere is mostly hydrogen), metallization of hydrogen occurs.
For the solid phase IV under certain conditions (and at a lower pressure of 200-350 GPa), this would involve promotion and extensive delocalization of electrons in 2p orbitals (or delocalized π bonds) analogous to graphene carbon units (here H6 hexagonal rings, but clearly with fewer electrons between the atoms compared to carbon). The pressure would lower the 1s→2p energy gap, by destroying the closed-shell electronic structure. This could be considered a transition phase (with some electrical conductivity and π-π Van der Waals forces) prior to achieving metallization at higher pressures.
The generation of eddy currents from conducting materials in Jupiter's swirling liquid metallic hydrogen core region give rise to the magnetosphere and aurorae. In liquid form (LMH), it is best to consider protons surrounded by a sea of mobile electrons (compare with metals, although the latter contain bound core electrons).
Metallic hydrogen is the most abundant substance in the Solar System and present in exoplanets. Hydrogen is also a common rocket fuel.
Out of the Solar System, in exceedingly strong magnetic fields (e.g. atmospheres of white dwarfs), triplet hydrogen forms perpendicular paramagnetic bonding, arising from the stabilization of antibonding orbitals in a perpendicular orientation relative to the magnetic field. This is clearly different to covalent bonding.