Ab initio study of the identity of the reaction product between C{sub 3} and water in cryogenic matrices
- Univ. of Arkansas, Fayetteville, AR (United States)
Geometry optimization, energy calculation, and ab initio vibrational analysis were carried out on different conformers of singlet and triplet hydroxyethynylcarbene and 3-hydroxypropadienylidene. They are probable products of the reaction C{sub 3} + H{sub 2}O. Theoretical methods used include restricted Hartree-Fock, unrestricted Hartree-Fock natural and orbital-complete active space, and Moller-Plesset perturbation theory. By comparing the calculated harmonic frequencies (empirically scaled by 0.9) with observed FTIR frequencies of the product of the reaction C{sub 3} + H{sub 2}O in cryogenic matrices, it appears likely that the product is singlet 3-hydroxypropadienylidene instead of the previously proposed hydroxyethynylcarbene. 28 refs., 3 figs., 4 tabs.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 273593
- Journal Information:
- Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 14 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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