The permanent electric dipole moments of iron monocarbide, FeC

Abstract

Numerous branch features in the (0,0) [12.0] Ω=2←X 3Δ3 and (0,0) [13.1] Φ43←X 3Δ3 band systems of the iron monocarbide, FeC, have been studied using optical Stark spectroscopy. The electric field induced splittings in the high resolution laser induced fluorescence spectra were analyzed to produce values for the permanent electric dipole moments, μ, of 4.02(6) D, 4.44(6) D, and 2.36(3) D for the [12.0] Ω=2, [13.1] Φ43, and X 3Δ3 states, respectively. A comparison with other iron containing molecules and theoretical predictions is made.

A theoretical study of FeNC in the 6Δ electronic ground state

“…Nevertheless, in rare cases they differ significantly. Such a discrepancy was found in calculations for X 3 D i FeC [23], where the electric field derivative of the energy at the MR-SDCI + Q + E rel level of theory was 2.24 D, close to the experimental value [24] of 2.36(3) D, while the expectation value, obtained at the MR-SDCI level of theory, was 1.30 D. The two values were calculated at the MR-SDCI + Q + E rel and MR-SDCI optimized geometries, respectively. The dipole moment ofX 6 D i FeNC at the MR-SDCI + Q + E rel /[Roos ANO (Fe), aug-cc-pVQZ (C, N)] equilibrium geometry is 4.594 D when calculated as the finite electric field derivative of the MR-SDCI + Q + E rel /[Roos ANO (Fe), aug-ccpVQZ (C, N)] energy, and the corresponding MR-SDCI expectation value is 4.743 D for the same geometry.…”

Vibronic spectroscopy of unsaturated transition metal complexes: CrC2H, CrCH3, and NiCH3

“…1-7 A similarly large effort has been made to characterize diatomic transition metal oxides, nitrides, and carbides. [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] In addition to these pure metallic clusters and diatomic molecules, a handful of more complicated polyatomic organometallic radicals involving open d-subshell transition metals have been investigated using gas phase spectroscopic methods. These include the transition metal methylidynes TiCH, 23 VCH, 24 NbCH, 25 TaCH, 26 and WCH, 27 the dicarbide YC 2 , 28,29 the acetylide YbCCH, 30 and the cyanides CuCN 31 and NiCN.…”

Simultaneous Stark and Zeeman effects in atoms with hyperfine structure

“…In many physical chemistry courses, students learn that the molecular Stark effect is used to measure the permanent electric dipole moments l of polar molecules, 7,8 and as a probe of electronic structure and bonding. [9][10][11] An understanding of the molecular Stark effect is key to slowing molecular velocities through Stark deceleration. [12][13][14][15][16] Zeeman slowers [17][18][19] are also an active area of research in atomic physics for slowing velocities and loading particle traps.…”