Name
Abstract | ||
|---|---|---|
The expansion of germanium chemistry in recent years has been rapid. In anticipation of new experiments, a systematic theoretical investigation of the eight low lying electronic singlet GeC2H2 stationary points is carried out. This research used ab initio self-consistent-field (SCF), coupled cluster (CC) with single and double excitations (CCSD), and CCSD with perturbative triple excitations [CCSD(T)] levels of theory and a variety of correlation-consistent polarized valence cc-pVXZ and cc-pVXZ-DK (Douglas-Kroll) (where X = D, T, and Q) basis sets. At all levels of theory used in this study, the global minimum of the GeC2H2 potential energy surface (PES) is confirmed to be 1-germacyclopropenylidene (Ge-1S). Among the eight singlet stationary points, seven structures are found to be local minima and one structure (Ge-6S) to be a second-order saddle point. For the seven singlet minima, the energy ordering and energy differences (in kcal mol(-1), with the zero-point vibrational energy corrected values in parentheses) at the cc-pVQZ-DK (Douglas-Kroll) CCSD(T) level of theory are predicted to be 1-germacyclopropenylidene (Ge-1S) [0.0(0.0)] < vinylidenegermylene (Ge-3S) [13.9(13.5)] < ethynylgermylene (Ge-2S) [17.9(14.8)] < Ge-7S [37.4(33.9)] < syn-3-germapropenediylidene (Ge-8S) [41.2(37.9)] < germavinylidenecarbene (Ge-5S) [66.6(61.6)] < nonplanar germacyclopropyne (Ge-4S) [67.8 (63.3)]. These seven isomers are all well below the dissociation limit to Ge (P-3) + C2H2(X (1)Sigma(+)(g)). This system seems particularly well poised for matrix isolation infrared (IR) experiments. (C) 2010 Wiley Periodicals, Inc. J Comput Chem 32: 15-22, 2011 |
Year | DOI | Venue |
|---|---|---|
2011 | 10.1002/jcc.21593 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
GeC2H2,DKH2,germanium,acetylene,vinylidence,coupled cluster | Valence (chemistry),Potential energy surface,Saddle point,Atomic physics,Computational chemistry,Chemistry,Matrix isolation,Dissociation (psychology),Singlet state,Ab initio,Coupled cluster | Journal |
Volume | Issue | ISSN |
32.0 | 1 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
5 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Qiang Hao | 1 | 0 | 0.34 |
| Andrew C. Simmonett | 2 | 17 | 1.77 |
| Yukio Yamaguchi | 3 | 0 | 0.34 |
| De-Cai Fang | 4 | 0 | 0.34 |
| Henry F Schaefer | 5 | 22 | 7.18 |