Ab initio study of the identity of the reaction product between C{sub 3} and water in cryogenic matrices

Journal Article · Thu Jul 09 04:00:00 EDT 1992 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100193a018· OSTI ID:273593

Liu, R; Zhou, X; Pulay, P ^[1]

---

1. 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

Related Subjects

40 CHEMISTRY
CARBENES
CARBON COMPOUNDS
CHEMICAL REACTIONS
HARTREE-FOCK METHOD
MATHEMATICAL MODELS
PERTURBATION THEORY
VIBRATIONAL STATES
WATER