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A wealth of structures for the Ge2H2+ radical cation: comparison of theory and experiment.
- Source :
- Physical Chemistry Chemical Physics (PCCP); 4/28/2024, Vol. 26 Issue 16, p12444-12452, 9p
- 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 14639076
- Volume :
- 26
- Issue :
- 16
- Database :
- Complementary Index
- Journal :
- Physical Chemistry Chemical Physics (PCCP)
- Publication Type :
- Academic Journal
- Accession number :
- 176811904
- Full Text :
- https://doi.org/10.1039/d3cp06098e