All-metal antiaromatic molecule: Rectangular AL44- in the Li3AL4- anion

Science

Volumn 300, Issue 5619, 2003, Pages 622-625

  Kuznetsov, Aleksey E ^a   Birch, K Alexander ^a   Boldyrev, Alexander I ^a   Li, Xi ^b,c   Zhai, Hua Jin ^b,c   Wang, Lai Sheng ^b,c  

^a UTAH STATE UNIVERSITY   (United States)

^b WASHINGTON STATE UNIVERSITY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

LASER APPLICATIONS; NEGATIVE IONS; PHOTOELECTRON SPECTROSCOPY; VAPORIZATION;

ANTIAROMATIC MOLECULES;

AROMATIC COMPOUNDS;

ALUMINUM; ANION; AROMATIC COMPOUND; LITHIUM ION; METAL;

ANION; METAL;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; ELECTRON; LASER; PRIORITY JOURNAL; REACTION ANALYSIS; STRUCTURE ANALYSIS; VAPORIZATION; X RAY PHOTOELECTRON SPECTROSCOPY;

EID: 0037466650     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.1082477     Document Type: Article

References (19)

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12. -. The photoelectron energy resolution was about 25 meV for 1-eV electrons.
13. -. Core electrons were kept frozen in treating the electron correlations at the CCSD(T) and OVGF levels of theory. All calculations were performed using the Gaussian 98 program on a 63nodes Birch-Retford Beowulf cluster computer built at Utah State by K. A. Birch and B. P. Retford.
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16. We did not observe much contribution from the triplet capped octahedron structure, whose first vertical detachment energy is rather low (Table 1). It may be that the triplet isomer is actually higher in energy than we estimated from our calculations. The expansion of one-electron basis sets and inclusion of higher orders in the coupled cluster theory usually increase stability of the singlet state over the corresponding triplet state.
17. The MO pictures were made with the MOLDEN3.4 program (G. Schaftenaar, MOLDEN3.4, CAOS/CAMM Center, Netherlands, 1998).
18. The calculated molecular properties of other lowlying isomers are given in tables S1 to S5.
19. The theoretical work done at Utah was supported by the donors of the Petroleum Research Fund, administered by the American Chemical Society. The experimental work done at Washington was supported by the National Science Foundation. The experiment was performed at the W. R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Office of Biological and Environmental Research of the U.S. Department of Energy (DOE) and located at Pacific Northwest National Laboratory, which is operated for DOE by Battelle.