Back to Search
Start Over
Theoretical study of the XP3 (X=Al, B, Ga) clusters
- Source :
-
Chemical Physics . May2012, Vol. 399, p23-27. 5p. - Publication Year :
- 2012
-
Abstract
- Abstract: The lowest singlet and triplet states of AlP3, GaP3 and BP3 molecules with Cs, C2v and C3v symmetries were characterized using the B3LYP functional and the aug-cc-pVTZ and aug-cc-pVQZ correlated consistent basis sets. Geometrical parameters and vibrational frequencies were calculated and compared to existent experimental and theoretical data. Relative energies were obtained with single point CCSD(T) calculations using the aug-cc-pVTZ, aug-cc-pVQZ and aug-cc-pV5Z basis sets, and then extrapolating to the complete basis set (CBS) limit. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 03010104
- Volume :
- 399
- Database :
- Academic Search Index
- Journal :
- Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 75451273
- Full Text :
- https://doi.org/10.1016/j.chemphys.2011.06.004