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- Title
Theoretical study on structures and stabilities of [H,Ge,C,N].
- Authors
Qiang Wang; Yi-Hong Ding; Hong-Bin Xie; Chia-Chung Sun
- Abstract
Theoretical investigations are performed for the first time on the simplest hydrogenated germanium cyanide [H,Ge,C,N], whose analogs [H,C2,N] and [H,Si,C,N] have been detected in space and laboratory, respectively. The detailed potential energy surfaces in both singlet and triplet states are constructed at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-31G(d)+ZPVE level, including 18 minimum isomers and 26 interconversion transition states. The former three low-lying and kinetically stabilized isomers are HGeCN 11 (0.0 kcal/mol), HGeNC 12 (5.1 kcal/mol), and cyclic cCHNGe17 (11.1 kcal/mol). In addition, five isomers HCNGe 13 (33.8), HNCGe 15 (29.8), cNHCGe 18 (37.9), HGeCN 31 (30.1), and HNCGe 35 (26.5) each have considerable barriers, despite their high energies. Future laboratory characterization and astrophysical detection of the eight [H,Ge,C,N] isomers, especially the former three low-lying species 11, 12, and 17, are highly recommended. The accurate spectroscopic data at the QCISD/6-311G(d,p) level are provided. For some species, the CBS-QB3 calculations are also performed. Wherever possible, comparisons with the analogous [H,C2,N] and [H,Si,C,N] are made on the structural, energetic, and bonding properties. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 505–514, 2006
- Subjects
HYDROGEN; GERMANIUM; POTENTIAL energy surfaces; NUCLEAR isomers; SPECTRUM analysis
- Publication
Journal of Computational Chemistry, 2006, Vol 27, Issue 4, p505
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.20364