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

摘要

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 ~1Σ~+ (3sσ) state (v_(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 ~3Σ~+ (3pσ) (v_(00) = 56864 ± 10 cm~(-1) for ~(11)B~(35)Cl). Uncertainties indicate the confidence of two standard deviations.