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Vibrational Mode in Two-Dimensional Dust Monolayer with Finite Size Dust Grains
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作者 王春华 王晓钢 《Plasma Science and Technology》 SCIE EI CAS CSCD 2006年第4期422-424,共3页
Vibrational mode in a two-dimensional dust monolayer is investigated by considering the finite size of dust grains. Each dust grain is assumed to be a negative point charge and a dipole moment due to the inhomogeneous... Vibrational mode in a two-dimensional dust monolayer is investigated by considering the finite size of dust grains. Each dust grain is assumed to be a negative point charge and a dipole moment due to the inhomogeneous charge distribution on its surface. The dispersion relation of the vibrational mode is derived. Both the self-excited and externally excited cases are discussed. It is shown that the mode is sensitive to the direction of the dipole moment. 展开更多
关键词 vibrational mode dust monolayer dipole moment
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Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD
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作者 Kaito Takahashi 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2020年第1期13-22,共10页
Experimental vibrational spectra of heavy light XH stretching vibrations of simple molecules have been analyzed using the local mode model.In addition,the bond dipole approach,which assumes that the transition dipole ... Experimental vibrational spectra of heavy light XH stretching vibrations of simple molecules have been analyzed using the local mode model.In addition,the bond dipole approach,which assumes that the transition dipole moment(TDM)of the XH stretching mode is aligned along the XH bond,has helped analyze experimental spectra.We performed theoretical calculations of the XH stretching vibrations of HOD,HND^−,HCD,HSD,HPD^−,and HSiD using local mode model and multi-dimensional normal modes.We found that consistent with previous notions,a localized 1D picture to treat the XH stretching vibration is valid even for analyzing the TDM tilt angle.In addition,while the TDM of the OH stretching fundamental transition tilted away from the OH bond in the direction away from the OD bond,that for the XH stretching fundamental of HSD,HND^−,HPD^−,HCD,and HSiD tilted away from the OH bond but toward the OD bond.This shows that bond dipole approximation may not be a good approximation for the present systems and that the heavy atom X can affect the transition dipole moment direction.The variation of the dipole moment was analyzed using the atoms-in-molecule method. 展开更多
关键词 Heavy light stretching vibration Transition dipole moment vibrational mode coupling Quantum chemistry
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溴化苄及其阳离子红外光谱的理论研究
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作者 刘韦伶 王金川 +4 位作者 周留柱 杨秀芹 孔祥和 张来斌 张树东 《原子与分子物理学报》 CAS CSCD 北大核心 2013年第6期911-916,共6页
利用密度泛函理论(DFT)在B3LYP/6-311G++(d,p)水平上对溴化苄分子进行了结构优化和频率计算,得到了该分子的稳定构型和全部振动模式.计算得到的几何参数通过与苯分子的实验值相比,发现理论值与其相吻合;理论计算和实验测得的红外光谱数... 利用密度泛函理论(DFT)在B3LYP/6-311G++(d,p)水平上对溴化苄分子进行了结构优化和频率计算,得到了该分子的稳定构型和全部振动模式.计算得到的几何参数通过与苯分子的实验值相比,发现理论值与其相吻合;理论计算和实验测得的红外光谱数据的比较分析表明,理论计算与实验测量结果符合得较好,并对其振动模式进行了归属.最后,在B3LYP/6-311G++(d,p)水平上计算得到了溴化苄阳离子的红外光谱,并与溴化苄进行了比较,计算表明电离对振动偶极距产生了较大影响. 展开更多
关键词 红外光谱 密度泛函理论 溴化苄 振动模式 偶极距
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