Spectroscopy and MRCI calculations on CrF and CrCl

Abstract

Articles you may be interested inElectronic properties of CrF and CrCl in the X 6 Σ + state: Observation of the halogen hyperfine structure by Fourier transform microwave spectroscopy

The pure rotational spectrum of ZnCl (X2Σ+): Variations in zinc halide bonding

“…The trends in bond distances are similar for these two series, but there are subtle differences, particularly in going from copper to zinc. References: ScF [24], ScCl [25], TiF [26], TiCl [27], VF [28], VCl [29], CrF [30], CrCl [31], MnF [32], MnCl [33], FeF [34], FeCl [35], CoF [36], CoCl [37], NiF [38], NiCl r e was estimated by Zou and Liu [39] from r 0 in Hirao et al [40], CuF [41], CuCl [42], ZnF [7], ZnCl (this work).…”

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

“…61 In terms of the effective spin-spin interaction parameter, , the splittings are 4 and 8, respectively. 62 If both the upper and lower states were Hund's case ͑a͒ 6 ⌺ ϩ states, it might be expected that the rotationally resolved spectra of the three sub-bands could be fit as 1/2←1/2, 3/2←3/2, and 5/2←5/2 transitions, in terms of ⍀, and the three sub-bands would have separations of 4͑Ј-Љ͒ and 8͑Ј-Љ͒, respectively. Based on the measured splittings, this would imply that ͑Ј-Љ͒Ϸ2.4 cm Ϫ1 .…”

Theoretical study with vibration–rotation and dipole moment calculations of quartet states of the CrCl molecule

“…In literature, there are only few theoretical results for the quartet states (1) 4 R þ , (1) 4 P, and (1) 4 D of the CrCl molecule. The spectroscopic constants of these states have been calculated by Bencheikh et al [4], Harrison et al [2], and Koivisto et al [1] by using the ligand field and density functional techniques, variety of ab initio method and MRCI, and spin-orbit-configuration interaction calculation, respectively.…”

“…T he large number of low-lying states, often of high multiplicity in transition metal containing diatomic molecules, presents difficulties for both spectroscopists and theoretical chemists [1] and makes the study of these molecules ideal prototypes for better understanding the roles that d electrons play in chemical bonds involving a transition element [2]. On the other hand, some of the transition metal elements (for example, Fe, Ni, Cr, Mn) are highly abundant in the elements exist in significant amount in astrophysical sources.…”

“…The spectroscopic constants of these states have been calculated by Bencheikh et al [4], Harrison et al [2], and Koivisto et al [1] by using the ligand field and density functional techniques, variety of ab initio method and MRCI, and spin-orbit-configuration interaction calculation, respectively. They calculated the electronic energy with respect to the minimum energy of the ground state T e , the internuclear distance r e , the harmonic frequency x e, and the permanent dipole moments l. In the present work, 10 low-lying quartet electronic states of CrCl molecule have been investigated by using the ab initio method.…”