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A wealth of structures for the Ge 2 H 2 + radical cation: comparison of theory and experiment.
- Source :
-
Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Apr 24; Vol. 26 (16), pp. 12444-12452. Date of Electronic Publication: 2024 Apr 24. - Publication Year :
- 2024
-
Abstract
- Five structures of Ge <subscript>2</subscript> H <subscript>2</subscript> and Ge <subscript>2</subscript> H <subscript>2</subscript> <superscript>+</superscript> are investigated in this study. Optimized geometries at the CCSD(T)/cc-pwCVQZ-PP level of theory were obtained. Focal point analyses were performed on these optimized geometries to determine relative energies using the CCSD(T) method with polarized basis sets up to quintuple-zeta. Energy corrections include full T and pertubative (Q) coupled-cluster effects plus anharmonic corrections to the zero-point vibrational energy. Relative ordering in energy from lowest to highest of the five Ge <subscript>2</subscript> H <subscript>2</subscript> <superscript>+</superscript> structures is butterfly, germylidene, monobridged, trans , then linear. In neutral Ge <subscript>2</subscript> H <subscript>2</subscript> , the monobridged structure lies lower in energy than the germylidene structure. Fundamental vibrational frequencies and IR intensities were computed for the minima at the CCSD(T)/cc-pwCVTZ-PP level of theory to compare with experimental research. Partial atomic charges and natural bonding orbital analyses indicated that the positive charge of Ge <subscript>2</subscript> H <subscript>2</subscript> <superscript>+</superscript> is contained in the region of the Ge-Ge bond.
Details
- Language :
- English
- ISSN :
- 1463-9084
- Volume :
- 26
- Issue :
- 16
- Database :
- MEDLINE
- Journal :
- Physical chemistry chemical physics : PCCP
- Publication Type :
- Academic Journal
- Accession number :
- 38597727
- Full Text :
- https://doi.org/10.1039/d3cp06098e