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Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M = Y, La, and Lu)
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10.1063/1.3700085
/content/aip/journal/jcp/136/13/10.1063/1.3700085
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/13/10.1063/1.3700085

Figures

Image of FIG. 1.
FIG. 1.

Experimental ZEKE spectrum of Y(C6H6) seeded in He carrier gas (a) and simulations of various transitions at 300 K (b–f).

Image of FIG. 2.
FIG. 2.

Experimental ZEKE spectra of La(C6H6) seeded in He (a) and 1:1 He/Ar (b) carrier gases and simulations of the 1A12A1 (c, d) and 3A24A2 (e, f) transitions at 300 and 50 K.

Image of FIG. 3.
FIG. 3.

Experimental ZEKE spectrum of Lu(C6H6) seeded in He carrier gas (a) and simulations of the 1A12A1 (b) and 3A24A2 (c) transitions at 200 K.

Image of FIG. 4.
FIG. 4.

Electronic states and molecular structures of M(C6H6) and [M(C6H6)]+ (M = Y, La, Lu). Ri and δ values are listed in Table I.

Image of FIG. 5.
FIG. 5.

Potential energy curves of Y(C6H6) along the benzene-ring deformation coordinate. The electronic states labeled on the left side of the figure are for C6v point group and those on the right side for C2v point group.

Tables

Generic image for table
Table I.

Electronic states, geometries (R1,2(M-C), R3,4(C-C), δ)a, relative energies (E0) with vibrational zero-point corrections, metal-benzene harmonic stretching frequencies (ω), expectation values of total electron spin (〈S2〉) of M(C6H6) and [M(C6H6)]+ (M = Y, La, and Lu) from CCSD(T)//MP2 calculations.

Generic image for table
Table II.

Adiabatic ionization energies (AIE) of the M(C6H6) (M = Y, La, and Lu) complexes from ZEKE spectroscopy and CCSD(T)//MP2 calculations.

Generic image for table
Table III.

Adiabatic ionization energies (AIE)a, vibrational frequencies (νi +i)b, and metal-benzene dissociation energies (D0 +/D0)c of the M(C6H6) (2A1, C2v) and [M(C6H6)]+ (1A1, C2v) (M = Y, La, and Lu) complexes from ZEKE spectroscopy and CCSD(T)//MP2 calculations.

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/content/aip/journal/jcp/136/13/10.1063/1.3700085
2012-04-03
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Electronic states and pseudo Jahn-Teller distortion of heavy metal-monobenzene complexes: M(C6H6) (M = Y, La, and Lu)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/13/10.1063/1.3700085
10.1063/1.3700085
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