Diabatic potential energy curves for the $$^4{\Pi} $$ states of SH

We present a diabatic representation of the potential energy curves (PECs) for the $$^4{{\Pi}} $$ 4 Π states of $$\mathrm {SH}$$ SH . Multireference, configuration interaction (MRCI) calculations were used to determine high-accuracy adiabatic PECs of both $$\mathrm {SH}$$ SH and $${\mathrm {SH}}^+$$ SH + from which the diabatic representation is constructed for $$\mathrm {SH}$$ SH . The adiabatic PECs exhibit many avoided crossings due to strong Rydberg-valence mixing. We employ the block diagonalization method, an orthonormal rotation of the adiabatic Hamiltonian, to disentangle the valence autoionizing and Rydberg $$^4\Pi $$ 4 Π states of $$\mathrm {SH}$$ SH by constructing a diabatic Hamiltonian. The diagonal elements of the diabatic Hamiltonian matrix at each nuclear geometry render the diabatic PECs and the off-diagonal elements are related to the state-to-state coupling. Care is taken to assure smooth variation and consistency of chemically significant molecular orbitals across the entire geometry domain.

Influence of interstitial UO22+ doping on the valence control of Eu and energy transfer to substitutional Eu3+ and Sm3+ in SrBPO5

Controlling valence mixing of Eu3+/Eu2+ and energy transfer between activator ions in solid solution is an important direction to improve efficiency and specificity of phosphors. In this work, structural and...

Multichannel photoluminescence tuning in Eu-doped apatite phosphors via coexisting cation substitution, energy transfer and valence mixing

Multichannel color tuning from blue-and-green to yellow-and-red was achieved by coexisting crystal field regulation of Sr2+/Ca2+ substitution, designing Eu2+ → Mn2+ energy transfer and mixing valence of Eu2+/Eu3+.

Mixing the valence control of Eu2+/Eu3+ and energy transfer construction of Eu2+/Mn2+ in the solid solution (1 − x)Ca3(PO4)2–xCa9Y(PO4)7 for multichannel photoluminescence tuning

Multichannel photoluminescence control from blue-to-green to red across the white region was achieved by solid solution evolution, valence mixing of Eu2+/3+ and Eu2+ → Mn2+ energy transfer.