Electronic Structure of BCl Determined by Ab Initio Calculations and Resonance-Enhanced Multiphoton Ionization Spectroscopy

Abstract

The mass-resolved, one-color, 2 + 1 resonance-enhanced multiphoton ionization spectrum of transient boron monochloride (BCl) between 348 and 369 nm is reported. Vibrational and rotational bands of the 10 B 35 Cl, 11 B 35 Cl, 10 B 37 Cl, and 11 B 37 Cl isotopomers and two previously unreported electronic states are assigned. Rotational analysis identifies the F 1 Σ + (3sσ) state (ν 00 ) 55994 ( 10 cm -1 for 11 B 35 Cl). EE-EOM-CCSD ab initio calculations for BF and BCl support the F state assignment and suggest a tentative assignment of b 3 Σ + (3pσ) (ν 00 ) 56864 ( 10 cm -1 for 11 B 35 Cl). Uncertainties indicate the confidence of two standard deviations.

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“…To keep clarity, the results obtained at other basis sets are omitted in this table. In addition, we also collect the spectroscopic parameters ( D e , R e , ω e , B e , α e , ω e χ e , and D 0 ) reported by other theories8, 14–16, 21, 22 and measurements9–13, 17–19 in this table for convenient comparison.…”

“…A number of theoretical spectroscopic investigations8, 14–16, 21, 22 have been made for the BCl(X 1 Σ + ) radical. Of these investigations, the earlier one was made by Schlegel and Harris14, who carried out the BCl(X 1 Σ + ) geometry optimization at the MP2/6‐31G(d) level, performed the frequency calculations at the HF/6‐31G(d) level and made the dissociation energy D 0 determinations at the G‐2 level.…”

“…In similarity with the previous theoretical work14, 21, they only evaluated the limited spectroscopic parameters. Irikura et al8 calculated the PEC of the BCl radical and obtained several spectroscopic parameters (such as R e , ω e , and ω e χ e ) employing the well‐correlated equation of motion coupled‐cluster method41 at the basis set, aug‐cc‐pVTZ. From Table III, it is easy to find that their ω e and ω e χ e are inferior to ours when compared with the available measurements12, 13, 18, 19.…”

“…Some of them try to explain the complex chain of processes in a BCl 3 discharge7. Such models need to include the spectroscopic data8. However, from the collected experimental spectroscopic parameters, we find that the dissociation energy, D 0 , of the BCl(X 1 Σ + ) has a history of dispute9, and the inconsistencies persist in the literature still up to date.…”

“…At the same time, of these theoretical and experimental investigations, very few can completely describe the spectroscopic properties of the BCl(X 1 Σ + ). The extracted spectroscopic properties from these experiments9–13, 17–20 and theories8, 14–16, 21, 22 mainly focus on the spectroscopic constants ( D e , R e , ω e , ω e χ e , α e , B e , and D 0 ). Little information can be available in the literature dealing with its vibrational manifolds (vibrational levels and corresponding classical turning points, inertial rotation and centrifugal distortion constants, etc.…”