The Rotational Spectra of H2CCSi and H2C4Si

McCarthy, Michael; Thaddeus, P.

doi:10.1006/jmsp.2001.8467

Cited by 29 publications

(25 citation statements)

References 30 publications

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“…6,19,20 Quite recently, Teng and Xu have reported detection of the two Ge-analogues (Ge-1S and Ge-2S) by a matrix isolation IR spectroscopic study. 31 For each family of the three XC 2 H 2 (where X = C, Si, and Ge) analogues, cyclopropenylidene (C-1S, Si-1S, and Ge-1S) has been confirmed to be the global minimum.…”

Section: Comparison With the C 3 H 2 And Sic 2 H 2 Analoguesmentioning

confidence: 98%

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From acetylene complexes to vinylidene structures: The GeC₂H₂ system

et al. 2010

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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 GeC(2) H(2) 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 GeC(2) H(2) 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 ((3) P) + C(2) H(2) (X (1) Σ g+). This system seems particularly well poised for matrix isolation infrared (IR) experiments.

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Section: Comparison With the C 3 H 2 And Sic 2 H 2 Analoguesmentioning

confidence: 98%

“…The microwave spectra of Si-1S and Si-3S have also been published. 6,21 Subsequent higher level theoretical studies have followed. 6,[22][23][24][25][26] Much less research [27][28][29][30][31] has been reported on the isovalent germanium systems.…”

Section: Introductionmentioning

confidence: 99%

From acetylene complexes to vinylidene structures: The GeC₂H₂ system

et al. 2010

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“…Other silicon molecules of astronomical interest are (i) two low-lying rearrangements of SiC 3 : a triplet chain and a second rhomboidal isomer [38], (ii) the recently discovered chain H 2 CCSi [39], and (iii) isoelectronic HSiCN and HSiNC [40]. Although H 2 CSi has not been found in space [41], H 2 CCSi is a good candidate for astronomical discovery because it is much more polar ( ¼ 1:21 D versus $ 0:3 D) and because isovalent H 2 CCC has been detected in both interstellar and circumstellar sources.…”

Section: Laboratory and Astronomical Discovery Of Newmentioning

confidence: 99%

Silicon molecules in space and in the laboratory

2003

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Despite the highly non-volatile nature of Si, silicon bearing molecules are a significant trace constituent of the gas associated with late-type stars and star forming regions, representing nearly 10% of the molecular species that have been identified in space. The early astronomical detection of SiO and its remarkable maser emission stimulated laboratory studies of other small silicon species that were crucial to the astronomical identifications. Although the pace of this laboratory work until recently has been slow, the application of Fourier transform microwave spectroscopy to supersonic molecular beams has overcome many experimental difficulties, yielding the detection of more than 20 new silicon chains and rings of astronomical interest during the past three years. Three of these, the rhomboidal ring SiC 3 and the isovalent linear molecules SiCN and SiNC, have now been found in space, and with dedicated searches other recently discovered silicon molecules may soon be found. A number of exotic silicon molecules of astronomical and chemical interest should be amenable to laboratory detection with present techniques.

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“…The present study was motivated by the FTM detection of the silacumulene chain H 2 CCSi and its rare isotopic species, described in the accompanying paper (9). Because lines only about 5 kHz wide (i.e., a spectral resolution of 0.2 ppm) are routinely observed when FTM spectroscopy is used in combination with an axial molecular beam (10), it was possible to detect in the silicon-29 and the two single carbon-13 isotopic species of H 2 CCSi well-resolved hyperfine structure (hfs) from the spin-rotation interaction between the nuclear spin and the weak molecular magnetic field induced by rotation.…”

Section: Introductionmentioning

confidence: 99%

Carbon-13 Isotopic Species of H2C3, H2C4, and H2C5: High-Resolution Rotational Spectra

McCarthy

Thaddeus

2002

Journal of Molecular Spectroscopy

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The Rotational Spectra of H2CCSi and H2C4Si

Cited by 29 publications

References 30 publications

From acetylene complexes to vinylidene structures: The GeC₂H₂ system

From acetylene complexes to vinylidene structures: The GeC₂H₂ system

Silicon molecules in space and in the laboratory

Carbon-13 Isotopic Species of H2C3, H2C4, and H2C5: High-Resolution Rotational Spectra

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The Rotational Spectra of H2CCSi and H2C4Si

Cited by 29 publications

References 30 publications

From acetylene complexes to vinylidene structures: The GeC2H2 system

From acetylene complexes to vinylidene structures: The GeC2H2 system

Silicon molecules in space and in the laboratory

Carbon-13 Isotopic Species of H2C3, H2C4, and H2C5: High-Resolution Rotational Spectra

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Product

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From acetylene complexes to vinylidene structures: The GeC₂H₂ system

From acetylene complexes to vinylidene structures: The GeC₂H₂ system