Combined photoelectron spectroscopy and {ital ab initio} study of the hypermetallic Al{sub 3}C molecule

Journal Article · Sat May 01 04:00:00 EDT 1999 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.478816· OSTI ID:348146

Boldyrev, A I; Simons, J ^[1]; Li, X; Chen, W; Wang, L ^[2]

---

1. Department of Chemistry, The University of Utah, Salt Lake City, Utah 84112 (United States)
2. Department of Physics, Washington State University, Richland, Washington 99352 (United States)

The chemical structure and bonding of the hypermetallic Al{sub 3}C and Al{sub 3}C{sup {minus}} species have been studied by photoelectron spectroscopy and {ital ab initio} calculations. Al{sub 3}C{sup {minus}} is found to have a planar triangular (D{sub 3h}, {sup 1}A{sub 1}{sup {prime}}) structure (when averaged over zero-point vibrational modes) and Al{sub 3}C is found to have a triangular distorted planar structure (C{sub 2v}, {sup 2}B{sub 2}) with one elongated Al{endash}C bond. Four peaks in the photoelectron spectra of Al{sub 3}C{sup {minus}} were identified at 2.56, 2.69, 3.23, and 4.08 eV. Assignment of the observed features was made on the basis of the {ital ab initio} calculations. The experimental adiabatic electron affinity of Al{sub 3}C was measured to be 2.56{plus_minus}0.06 eV, compared to 2.47 eV calculated at the CCSD(T)+OVGF/6-311+G(2df) level of theory. The excellent agreement between the calculated and experimental electron affinity, vibrational frequencies, and excitation energies allowed us to completely elucidate the geometrical and electronic structure of the Al{sub 3}C molecule and its anion. {copyright} {ital 1999 American Institute of Physics.}

• OSTI ID: 348146
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 110; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
AFFINITY
ALUMINIUM CARBIDES
ALUMINIUM COMPOUNDS
CHEMICAL BONDS
ELECTRONIC STRUCTURE
EXCITATION
MOLECULAR CLUSTERS
MOLECULAR STRUCTURE
PHOTOELECTRON SPECTROSCOPY
VIBRATIONAL STATES