Dissociation energies of the molecules Bcl and Bcl+

Abstract

Dynamics of cluster dissociation following multiphoton ionization AIP Conf.The molecule BCl was generated by chlorination of B͑s͒ with both MgCl 2 and SrCl 2 in a heated effusive beam source, and identified by mass spectrometry. Gaseous equilibria in the B-Mg-Cl and B-Sr-Cl systems were studied in the regions 1350-1600 K and 1760-1830 K, respectively, and the dissociation energy D 0 ‫ؠ‬ ͑BCl͒ϭ121.3Ϯ1.1 kcal mol Ϫ1 ͑5.26Ϯ0.05 eV͒ was derived from thermochemical analysis. When compared with a dissociation limit derived from a short upper state extrapolation, this result indicates a potential hump of about 6 kcal mol Ϫ1 in the A 1 ⌸ state of BCl. Electron impact measurements yielded an ionization potential of 10.03Ϯ0.10 eV for BCl, which can be used to evaluate D 0 ‫ؠ‬ ͑BCl ϩ ͒ϭ81.4Ϯ2.6 kcal mol Ϫ1 ͑3.53Ϯ0.11 eV͒. Other values in the literature, some of which differ considerably from the new results, are discussed.

Structural parameters of the ground states of the quasi‐stable diatomic anions CO−, BF−, and BCl− as obtained by conventional Ab Initio methods

“…The closed shell chloroborane (BCl; X 1 Σ + ) molecule is isovalent to BF and CO, and erroneously described as a radical in two recent publications . The first part of Table collects CC and MRCI(+Q)/A6ζ spectroscopic parameters of BCl( X 1 Σ + ) along with experimental and theoretical results from Ref. .…”

“…PECs of BCl( X 1 Σ + ) and BCl − ( X 2 Π) are shown in Figure . As before an “experimental” binding energy of BCl − can be obtained based on the MRCI EA of BCl, EA 0 = −0.3 ± 0.11 eV, and the experimental values D 0 and EA of Cl:…”

Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

“…These results are also tabulated in Table I. By careful comparisons, we have found that the R e and D e obtained at the relativistic corrections are closer to the experiments9, 19 than those determined at the nonrelativistic corrections at the same basis set, though the ω e value obtained at the relativistic corrections are further to the measurements12, 13, 18, 19 than that determined at the nonrelativistic corrections. As a whole, the relativistic corrections can give more accurate results.…”

“…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.…”