Ro-vibrational Spectra of the Simplest Deuterated Criegee Intermediate CD2OO  

作　　者：Jun Li 

机构地区：[1]School of Chemistry and Chemical Engineering,Chongqing University,Chongqing 401331,China

出　　处：《Chinese Journal of Chemical Physics》2020年第1期65-68,共4页化学物理学报（英文）

基　　金：the Chongqing Municipal Natural Science Foundation(No.cstc2019jcyjmsxmX0087);the National Natural Science Foundation of China(No.21573027 and No.21973009).

摘　　要：Criegee intermediates are of signi cance in the atmospheric chemistry.In this work,the rovibrational spectra of the simplest deuterated Criegee intermediate,CD2OO,were studied by a vibrational self-consistent eld/virtual con guration 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 the available experimental results.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 di erent resources,including the current computation,the experiment,and previous calculations at the NEVPT2 and B3LYP levels,deviate signi cantly.

关 键 词：Criegee intermediates Vibrational spectra Rotational constants Multimode calculations Potential energy surface 

分 类 号：O657.3[理学—分析化学] O621.25[理学—化学]