The A1Π-X1Σ+transition of BCl

Bredohl, H.; Dubois, I.; Houbrechts, Yvette; Nzohabonayo, Pierre

doi:10.1088/0022-3700/17/2/007

Cited by 28 publications

(20 citation statements)

References 2 publications

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“…At the aug‐cc‐pV5Z basis set, the D 0 deviation from the experiments9 is of only 0.58%. As to the R e and ω e , we also find that excellent agreement exists between the present ones and the experiments12, 13, 17–19. For example for the ω e , the deviations from the measurements12, 13, 18, 19 are all within 0.799%.…”

Section: Computational Detailssupporting

confidence: 87%

“…As to the R e and ω e , we also find that excellent agreement exists between the present ones and the experiments12, 13, 17–19. For example for the ω e , the deviations from the measurements12, 13, 18, 19 are all within 0.799%. For the R e , the largest deviation from all the experiments12, 13, 18, 19 is of only 0.352%.…”

Section: Computational Detailssupporting

confidence: 87%

“…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.…”

Section: Computational Detailsmentioning

confidence: 55%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

Abruzzese

Gozzetti

Galimberti

et al. 2007

Cancer

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Imatinib is a tyrosine kinase-specific inhibitor widely used for the treatment of chronic myeloid leukemia (CML). Studies reported the occurrence of additional cytogenetic abnormalities in the Philadelphia chromosome (Ph)-negative cell population emerging after treatment-induced suppression of the Ph-positive clone. These abnormalities were described in a relatively high proportion of patients treated with imatinib compared with the anecdotal reports of similar cases in patients treated with other drugs. However, the origin of these abnormalities as well as their biological and clinical significance are unknown

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Section: Computational Detailssupporting

confidence: 87%

Section: Computational Detailssupporting

confidence: 87%

Section: Computational Detailsmentioning

confidence: 55%

Section: Introductionmentioning

confidence: 99%

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Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

Abruzzese

Gozzetti

Galimberti

et al. 2007

Cancer

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“…We show in Section 5 that the peaks below 12 eV correspond to Rydberg states of BC13 which dissociate to two excited, fluorescing states of the BC12 radical; the assignment of the Rydberg states is given in table 2. The fluorescence excited at 13"6eV is due to BC1A lII-X I~+ emission whose origin band occurs at 272nm [17], and the fluorescence excited at 15.36 eV is due to the parent ion of BC13.…”

Section: Fluorescence Excitation Spectrum Of Bci3 In the Range 9-16 Ementioning

confidence: 99%

Vacuum UV fluorescence excitation spectroscopy of BCl₃in the range 35–140 nm

et al. 1993

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Fluorescence excitation spectra of BC13 have been recorded in the range 35-140 nm (9-35 eV) using synchrotron radiation. Both resonant and non-resonant peaks are observed corresponding to neutral fragment (i.e. BC12) and parent ion (i.e. BC1 +) emission. BC12 emission results from dissociation of low-lying Rydberg states of BC13 in the energy range 9-12 eV, and at least two electronic transitions in BC12 are observed. One (in the range 400-650 nm) originates from dissociation of the 3s and 3p Rydberg states, whilst the other (in the range 250-500 nm) originates from higher members of the s, p and d Rydberg series. The emitting states in BC1 + are the I3 2E' and 1~ 2A] states with adiabatic ionization potentials of 15'3 and 17"7eV. The results are compared with vacuum UV absorption studies of BCI3, and with similar experiments on BF 3 which lead to fluorescence processes in BF 2 and BF~-.

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MRCI investigations on dissociation energy and molecular constants of BCl(X¹Σ⁺) radical

Shi

Liu

Zhang

et al. 2010

Int J of Quantum Chemistry

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ABSTRACT:The equilibrium internuclear separations and harmonic frequencies of the BCl(X 1 R þ ) radical have been studied using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in combination with a series of correlation-consistent basis sets in the valence range. To accurately determine the ground-state dissociation energy of the radical, the potential energy curve (PEC) is calculated at each basis set over the internuclear distance range from about 0.08 to 2.00 nm so as to affirm that the PEC is completely smooth and convergent. The PECs are all fitted to the Murrell-Sorbie function form, which are employed to reproduce the spectroscopic parameters, such as x e v e , a e , B e , and D 0 . The present D 0 , D e , R e , x e , x e v e , a e , and B e obtained at the MRCI/aug-cc-pV5Z level of theory with the , and 0.6860 cm À1 , respectively, which almost perfectly conform to the available measurements. The effects on the spectroscopic parameters by the relativistic corrections at different basis sets have been taken into considerations. With the potential determined at the MRCI/aug-cc-pV5Z level of theory, which considers the relativistic corrections, a total of 90 vibrational states is predicted when the rotational quantum number J equals zero (J ¼ 0) by numerically solving the radial Schrö dinger equation of nuclear motion. For each vibrational state, one vibrational level and corresponding classical turning points, one inertial rotation and six centrifugal distortion constants are determined when J ¼ 0, which are in excellent agreement with the available experimental data.

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The A¹Π-X¹Σ⁺transition of BCl

Cited by 28 publications

References 2 publications

Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

Vacuum UV fluorescence excitation spectroscopy of BCl₃in the range 35–140 nm

MRCI investigations on dissociation energy and molecular constants of BCl(X¹Σ⁺) radical

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The A1Π-X1Σ+transition of BCl

Cited by 28 publications

References 2 publications

Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

Characterization of Ph‐negative abnormal clones emerging during imatinib therapy

Vacuum UV fluorescence excitation spectroscopy of BCl3in the range 35–140 nm

MRCI investigations on dissociation energy and molecular constants of BCl(X1Σ+) radical

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Product

Resources

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The A¹Π-X¹Σ⁺transition of BCl

Vacuum UV fluorescence excitation spectroscopy of BCl₃in the range 35–140 nm

MRCI investigations on dissociation energy and molecular constants of BCl(X¹Σ⁺) radical