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Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO
jli15
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
Abstract:
Criegee intermediates are of significance in the atmospheric chemistry. In this work, the ro-vibrational spectra of the simplest deuterated Criegee intermediate, CD2OO, were studied by a vibrational self-consistent field/virtual configuration interaction (VSCF/VCI) method based on a nine-dimensional accurate potential energy surface and dipole surface for its ground electronic state. The calculated fundamental vibrational frequencies and rotational constants are in excellent agreement with available experiment. These data are useful for further spectroscopic studies of CD2OO. Especially, the rotational constants for excited vibrational levels are essential for experimental spectral assignments. However, the infrared intensities from different resources, including the current computation, the experiment, and previous calculations at the NEVPT2 and B3LYP levels, deviate significantly.
Key words:  Criegee intermediates  vibrational spectra  rotational constants  multimode calculations  potential energy surface
FundProject:
Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO
jli15
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 401331, China
摘要:
Criegee intermediates are of significance in the atmospheric chemistry. In this work, the ro-vibrational spectra of the simplest deuterated Criegee intermediate, CD2OO, were studied by a vibrational self-consistent field/virtual configuration interaction (VSCF/VCI) method based on a nine-dimensional accurate potential energy surface and dipole surface for its ground electronic state. The calculated fundamental vibrational frequencies and rotational constants are in excellent agreement with available experiment. These data are useful for further spectroscopic studies of CD2OO. Especially, the rotational constants for excited vibrational levels are essential for experimental spectral assignments. However, the infrared intensities from different resources, including the current computation, the experiment, and previous calculations at the NEVPT2 and B3LYP levels, deviate significantly.
关键词:  Criegee intermediates  vibrational spectra  rotational constants  multimode calculations  potential energy surface
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