The Experts below are selected from a list of 264 Experts worldwide ranked by ideXlab platform
Kai-chung Lau - One of the best experts on this subject based on the ideXlab platform.
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A vacuum-ultraviolet laser pulsed field ionization-photoelectron study of Sulfur Monoxide (SO) and its cation (SO+).
The Journal of chemical physics, 2011Co-Authors: Chow-shing Lam, Hailing Wang, Kai-chung LauAbstract:Vacuum ultraviolet (VUV) laser pulsed field ionization-photoelectron (PFI-PE) spectroscopy has been applied to the study of the Sulfur Monoxide radical (SO) prepared by using a supersonically cooled radical beam source based on the 193 nm excimer laser photodissociation of SO2. The vibronic VUV-PFI-PE bands for the photoionization transitions SO+(X2Π1/2; v+ = 0) ← SO(X3Σ−; v = 0); and SO+(2Π3/2; v+ = 0) ← SO(X3Σ−; v = 0) have been recorded. On the basis of the semiempirical simulation of rotational branch contours observed in these PFI-PE bands, we have obtained highly precise ionization energies (IEs) of 83 034.2 ± 1.7 cm−1 (10.2949 ± 0.0002 eV) and 83 400.4 ± 1.7 cm−1 (10.3403 ± 0.0002 eV) for the formation of SO+(X2Π1/2; v+ = 0) and SO+(2Π3/2; v+ = 0), respectively. The present VUV-PFI-PE measurement has enabled the direct determination of the spin-orbit coupling constant (A0) for SO+(X2Π1/2,3/2) to be 365.36 ± 0.12 cm−1. We have also performed high-level ab initio quantum chemical calculations at the ...
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a vacuum ultraviolet laser pulsed field ionization photoelectron study of Sulfur Monoxide so and its cation so
Journal of Chemical Physics, 2011Co-Authors: Chow-shing Lam, Hailing Wang, Kai-chung LauAbstract:Vacuum ultraviolet (VUV) laser pulsed field ionization-photoelectron (PFI-PE) spectroscopy has been applied to the study of the Sulfur Monoxide radical (SO) prepared by using a supersonically cooled radical beam source based on the 193 nm excimer laser photodissociation of SO2. The vibronic VUV-PFI-PE bands for the photoionization transitions SO+(X2Π1/2; v+ = 0) ← SO(X3Σ−; v = 0); and SO+(2Π3/2; v+ = 0) ← SO(X3Σ−; v = 0) have been recorded. On the basis of the semiempirical simulation of rotational branch contours observed in these PFI-PE bands, we have obtained highly precise ionization energies (IEs) of 83 034.2 ± 1.7 cm−1 (10.2949 ± 0.0002 eV) and 83 400.4 ± 1.7 cm−1 (10.3403 ± 0.0002 eV) for the formation of SO+(X2Π1/2; v+ = 0) and SO+(2Π3/2; v+ = 0), respectively. The present VUV-PFI-PE measurement has enabled the direct determination of the spin-orbit coupling constant (A0) for SO+(X2Π1/2,3/2) to be 365.36 ± 0.12 cm−1. We have also performed high-level ab initio quantum chemical calculations at the ...
Chow-shing Lam - One of the best experts on this subject based on the ideXlab platform.
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A vacuum-ultraviolet laser pulsed field ionization-photoelectron study of Sulfur Monoxide (SO) and its cation (SO+).
The Journal of chemical physics, 2011Co-Authors: Chow-shing Lam, Hailing Wang, Kai-chung LauAbstract:Vacuum ultraviolet (VUV) laser pulsed field ionization-photoelectron (PFI-PE) spectroscopy has been applied to the study of the Sulfur Monoxide radical (SO) prepared by using a supersonically cooled radical beam source based on the 193 nm excimer laser photodissociation of SO2. The vibronic VUV-PFI-PE bands for the photoionization transitions SO+(X2Π1/2; v+ = 0) ← SO(X3Σ−; v = 0); and SO+(2Π3/2; v+ = 0) ← SO(X3Σ−; v = 0) have been recorded. On the basis of the semiempirical simulation of rotational branch contours observed in these PFI-PE bands, we have obtained highly precise ionization energies (IEs) of 83 034.2 ± 1.7 cm−1 (10.2949 ± 0.0002 eV) and 83 400.4 ± 1.7 cm−1 (10.3403 ± 0.0002 eV) for the formation of SO+(X2Π1/2; v+ = 0) and SO+(2Π3/2; v+ = 0), respectively. The present VUV-PFI-PE measurement has enabled the direct determination of the spin-orbit coupling constant (A0) for SO+(X2Π1/2,3/2) to be 365.36 ± 0.12 cm−1. We have also performed high-level ab initio quantum chemical calculations at the ...
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a vacuum ultraviolet laser pulsed field ionization photoelectron study of Sulfur Monoxide so and its cation so
Journal of Chemical Physics, 2011Co-Authors: Chow-shing Lam, Hailing Wang, Kai-chung LauAbstract:Vacuum ultraviolet (VUV) laser pulsed field ionization-photoelectron (PFI-PE) spectroscopy has been applied to the study of the Sulfur Monoxide radical (SO) prepared by using a supersonically cooled radical beam source based on the 193 nm excimer laser photodissociation of SO2. The vibronic VUV-PFI-PE bands for the photoionization transitions SO+(X2Π1/2; v+ = 0) ← SO(X3Σ−; v = 0); and SO+(2Π3/2; v+ = 0) ← SO(X3Σ−; v = 0) have been recorded. On the basis of the semiempirical simulation of rotational branch contours observed in these PFI-PE bands, we have obtained highly precise ionization energies (IEs) of 83 034.2 ± 1.7 cm−1 (10.2949 ± 0.0002 eV) and 83 400.4 ± 1.7 cm−1 (10.3403 ± 0.0002 eV) for the formation of SO+(X2Π1/2; v+ = 0) and SO+(2Π3/2; v+ = 0), respectively. The present VUV-PFI-PE measurement has enabled the direct determination of the spin-orbit coupling constant (A0) for SO+(X2Π1/2,3/2) to be 365.36 ± 0.12 cm−1. We have also performed high-level ab initio quantum chemical calculations at the ...
Christopher C Cummins - One of the best experts on this subject based on the ideXlab platform.
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Sulfur Monoxide thermal release from an anthracene based precursor spectroscopic identification and transfer reactivity
Proceedings of the National Academy of Sciences of the United States of America, 2018Co-Authors: Maximilian Joost, Matthew Nava, Wesley J. Transue, David Patterson, Mariealine Martindrumel, M C Mccarthy, Christopher C CumminsAbstract:Sulfur Monoxide (SO) is a highly reactive molecule and thus, eludes bulk isolation. We report here on synthesis and reactivity of a molecular precursor for SO generation, namely 7-sulfinylamino-7-azadibenzonorbornadiene ( 1 ). This compound has been shown to fragment readily driven by dinitrogen expulsion and anthracene formation on heating in the solid state and in solution, releasing SO at mild temperatures ( 1 allows for SO transfer to organic molecules as well as transition metal complexes.
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An Anthracene-based Precursor for Sulfur Monoxide Delivery: Thermal Release, Spectroscopic Identification and Transfer Reactivity
Proceedings of the National Academy of Sciences of the United States of America, 2018Co-Authors: Maximilian Joost, Matthew Nava, Wesley J. Transue, M. A. Martin-drumel, Michael Mccarthy, David Patterson, Christopher C CumminsAbstract:Sulfur Monoxide (SO) is a highly reactive molecule and thus eludes bulk isolation. We report here on synthesis and reactivity of a molecular precursor for SO generation, namely 7-sulfinylamino-7-azadibenzonorbornadiene (1). This compound has been shown to fragment readily, driven by dinitrogen expulsion and anthracene formation upon heating in the solid state and in solution, releasing Sulfur Monoxide at mild temperatures (< 100 • C). The generated SO was detected in the gas phase by mass spectrometry and rotational spec-troscopy. In solution, 1 allows for SO transfer to organic molecules as well as transition metal complexes. Sulfur Monoxide | molecular precursor | reactive species | species of astrochemical interest | microwave spectroscopy
Wensheng Bian - One of the best experts on this subject based on the ideXlab platform.
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extensive theoretical study on electronically excited states and predissociation mechanisms of Sulfur Monoxide including spin orbit coupling
Journal of Computational Chemistry, 2011Co-Authors: Le Yu, Wensheng BianAbstract:The potential energy curves of the 69 Omega states generated from the 24 Lambda S states of Sulfur Monoxide are calculated for the first time using the internally contracted multireference configuration interaction method with the Davidson correction and the entirely uncontracted aug-cc-pV5Z basis set. Spin-orbit coupling is taken into account by the state interaction approach with the full Breit-Pauli Hamiltonian. Very good agreement is achieved between our computed spectroscopic properties and the available experimental data. The transition properties of the B-3 Sigma(-) -X-3 Sigma(-) and (4)1-X0(+) transitions are predicted, and our computed Franck-Condon factors and radiative lifetimes match the experimental results very well. The predissociation mechanisms are investigated, and various new predissociation channels are located. We present a new interpretation on the breaking-off of the rotational levels of the B-3 Sigma(-) lower vibrational states observed in experiment, and propose that the predissociation is induced by the Coriolis coupling between the B-3 Sigma(-) rovibrational levels and the A(3)Pi state. Our calculations indicate that, at nu' = 9, the B-3 Sigma(-) state predissociates via the C-3 Pi state; around nu' = 14, three spin-orbit-induced predissociation pathways via (1)(5)Sigma(+), (2)(5)Pi, and e(1)Pi would be open; around nu' = 17, the pathways via (2)(1)Sigma(+), (2)(3)Sigma(+) and (2)(5)Sigma(+) would contribute. These satisfactorily explain the experimental results about the diffuseness of the B-3 Sigma(-) bands. Furthermore, various predissociation pathways of the C'(3) P state are predicted, through which the C'(3)Pi state could predissociate rapidly. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1577-1588, 2011
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Extensive theoretical study on electronically excited states and predissociation mechanisms of Sulfur Monoxide including spin–orbit coupling
Journal of computational chemistry, 2011Co-Authors: Wensheng BianAbstract:The potential energy curves of the 69 Omega states generated from the 24 Lambda S states of Sulfur Monoxide are calculated for the first time using the internally contracted multireference configuration interaction method with the Davidson correction and the entirely uncontracted aug-cc-pV5Z basis set. Spin-orbit coupling is taken into account by the state interaction approach with the full Breit-Pauli Hamiltonian. Very good agreement is achieved between our computed spectroscopic properties and the available experimental data. The transition properties of the B-3 Sigma(-) -X-3 Sigma(-) and (4)1-X0(+) transitions are predicted, and our computed Franck-Condon factors and radiative lifetimes match the experimental results very well. The predissociation mechanisms are investigated, and various new predissociation channels are located. We present a new interpretation on the breaking-off of the rotational levels of the B-3 Sigma(-) lower vibrational states observed in experiment, and propose that the predissociation is induced by the Coriolis coupling between the B-3 Sigma(-) rovibrational levels and the A(3)Pi state. Our calculations indicate that, at nu' = 9, the B-3 Sigma(-) state predissociates via the C-3 Pi state; around nu' = 14, three spin-orbit-induced predissociation pathways via (1)(5)Sigma(+), (2)(5)Pi, and e(1)Pi would be open; around nu' = 17, the pathways via (2)(1)Sigma(+), (2)(3)Sigma(+) and (2)(5)Sigma(+) would contribute. These satisfactorily explain the experimental results about the diffuseness of the B-3 Sigma(-) bands. Furthermore, various predissociation pathways of the C'(3) P state are predicted, through which the C'(3)Pi state could predissociate rapidly. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 1577-1588, 2011
Hailing Wang - One of the best experts on this subject based on the ideXlab platform.
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A vacuum-ultraviolet laser pulsed field ionization-photoelectron study of Sulfur Monoxide (SO) and its cation (SO+).
The Journal of chemical physics, 2011Co-Authors: Chow-shing Lam, Hailing Wang, Kai-chung LauAbstract:Vacuum ultraviolet (VUV) laser pulsed field ionization-photoelectron (PFI-PE) spectroscopy has been applied to the study of the Sulfur Monoxide radical (SO) prepared by using a supersonically cooled radical beam source based on the 193 nm excimer laser photodissociation of SO2. The vibronic VUV-PFI-PE bands for the photoionization transitions SO+(X2Π1/2; v+ = 0) ← SO(X3Σ−; v = 0); and SO+(2Π3/2; v+ = 0) ← SO(X3Σ−; v = 0) have been recorded. On the basis of the semiempirical simulation of rotational branch contours observed in these PFI-PE bands, we have obtained highly precise ionization energies (IEs) of 83 034.2 ± 1.7 cm−1 (10.2949 ± 0.0002 eV) and 83 400.4 ± 1.7 cm−1 (10.3403 ± 0.0002 eV) for the formation of SO+(X2Π1/2; v+ = 0) and SO+(2Π3/2; v+ = 0), respectively. The present VUV-PFI-PE measurement has enabled the direct determination of the spin-orbit coupling constant (A0) for SO+(X2Π1/2,3/2) to be 365.36 ± 0.12 cm−1. We have also performed high-level ab initio quantum chemical calculations at the ...
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a vacuum ultraviolet laser pulsed field ionization photoelectron study of Sulfur Monoxide so and its cation so
Journal of Chemical Physics, 2011Co-Authors: Chow-shing Lam, Hailing Wang, Kai-chung LauAbstract:Vacuum ultraviolet (VUV) laser pulsed field ionization-photoelectron (PFI-PE) spectroscopy has been applied to the study of the Sulfur Monoxide radical (SO) prepared by using a supersonically cooled radical beam source based on the 193 nm excimer laser photodissociation of SO2. The vibronic VUV-PFI-PE bands for the photoionization transitions SO+(X2Π1/2; v+ = 0) ← SO(X3Σ−; v = 0); and SO+(2Π3/2; v+ = 0) ← SO(X3Σ−; v = 0) have been recorded. On the basis of the semiempirical simulation of rotational branch contours observed in these PFI-PE bands, we have obtained highly precise ionization energies (IEs) of 83 034.2 ± 1.7 cm−1 (10.2949 ± 0.0002 eV) and 83 400.4 ± 1.7 cm−1 (10.3403 ± 0.0002 eV) for the formation of SO+(X2Π1/2; v+ = 0) and SO+(2Π3/2; v+ = 0), respectively. The present VUV-PFI-PE measurement has enabled the direct determination of the spin-orbit coupling constant (A0) for SO+(X2Π1/2,3/2) to be 365.36 ± 0.12 cm−1. We have also performed high-level ab initio quantum chemical calculations at the ...
