Theoretical study on the PbIn (n=1–6) series molecules
| Autor: | Wangxi Zhang, Jichao Li, Guoqun Liu, Chunlei Wang, Jiao Shuyan, Xueli Zhang |
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| Rok vydání: | 2016 |
| Předmět: |
Valence (chemistry)
Chemistry 02 engineering and technology Electron 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Bond length Unpaired electron Ionization Atom Molecule Physical and Theoretical Chemistry Atomic physics 0210 nano-technology Structural unit |
| Zdroj: | Computational and Theoretical Chemistry. 1094:23-31 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2016.08.023 |
| Popis: | Geometry optimizations and followed frequency calculations were performed for PbI (PbI+, PbI, and PbI−), PbI2 (PbI2+, PbI2, and PbI2−), PbI3 (PbI3+, PbI3, and PbI3−), PbI4 (PbI4, PbI4−, and PbI42−), PbI5 (PbI5, PbI5−, PbI52−, and PbI53−), and PbI6 (PbI6−, PbI62−, PbI63−, and PbI64−) at the CCSD(T) level with aug-cc-pVDZ pseudopotentials and valence basis sets. Both PbI6− and PbI64− are unstable while both PbI62− and PbI63− are stable. All the optimized equilibrium structures can be described well with the single reference method such as DFT. The Pb I bond length becomes larger while the Pb I stretching frequencies become smaller as the structural unit has more electrons (such as from PbI4, PbI4−, to PbI42−). The unpaired electron is located on the Pb atom for PbI and PbI2− but is located on the I atoms for PbI2+, PbI3, PbI4−, PbI52−, and PbI63−. Harmonic vibrational frequencies plus adiabatic ionization potentials and electron affinities are reported. |
| Databáze: | OpenAIRE |
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