The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ...The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.展开更多
1.27μm波段的氧分子近红外气辉是火星大气最重要的气辉辐射之一,该气辉高光谱分辨辐射传输模型的建立对于研制火星探测载荷,反演火星大气的风场温度场与臭氧浓度,以及研究火星空间物理,有重要的科学价值与工程意义.在研究火星大气O_(2)...1.27μm波段的氧分子近红外气辉是火星大气最重要的气辉辐射之一,该气辉高光谱分辨辐射传输模型的建立对于研制火星探测载荷,反演火星大气的风场温度场与臭氧浓度,以及研究火星空间物理,有重要的科学价值与工程意义.在研究火星大气O_(2)(a^(1)Δ_(g))气辉光化学反应模型的基础上,提出了O_(2)(a^(1)Δ_(g))气辉体辐射率的计算方法,并建立了火星大气气辉辐射传输理论;通过与用于研究火星大气特征的光谱学探测仪(Spectroscopy Spectrograph for the Investigation of Characteristics of the Atmosphere of Mars,SPICAM)的实测数据进行对比,验证了所建立的火星O_(2)(a^(1)Δ_(g))气辉高光谱分辨辐射传输模型的准确性;针对火星与地球大气的O_(2)(a^(1)Δ_(g))气辉,在体辐射率、自吸收效应,以及临边辐射光谱特性三个方面进行了系统深入的比较,对比结果表明,火星大气由于密度低、氧气丰度小,其自吸收效应可以忽略不计,但其O_(2)(a^(1)Δ_(g))气辉辐射强度与地球大气相当,可以用于火星大气的风场温度场与臭氧浓度的探测与反演.展开更多
基金Supported by the Natural Science Foundation of Hainan Province(No. 60505) and the Doctoral Research Fund of Hainan Nor-mal University.
文摘The reaction mechanisms of HNCS with NH（X^3∑ ） were theoretically investigated. The minimum energy paths （MEP） of the reaction were calculated by using the density functional theory（DFT） at the B3LYP/6-311 ＋ ＋ G^＊＊ level. The equilibrium structural parameters, the harmonic vibrational frequencies, the total energies, and the zeropoint energies（ZPE） of all the species were calculated. The single-point energies along the MEP were further refined at the QCISD（T）/6-311 ＋ ＋ G^＊ ＊ level. It was found that the mechanisms of the HNCS ＋ NH（X^3∑） reaction involve two channels producing the HNC ＋ HNS and the N2H2 ＋ CS products. Channel 1 plays a dominant role and the HNC ＋ HNS are the main preduets. The reaction is exothermie.
文摘1.27μm波段的氧分子近红外气辉是火星大气最重要的气辉辐射之一,该气辉高光谱分辨辐射传输模型的建立对于研制火星探测载荷,反演火星大气的风场温度场与臭氧浓度,以及研究火星空间物理,有重要的科学价值与工程意义.在研究火星大气O_(2)(a^(1)Δ_(g))气辉光化学反应模型的基础上,提出了O_(2)(a^(1)Δ_(g))气辉体辐射率的计算方法,并建立了火星大气气辉辐射传输理论;通过与用于研究火星大气特征的光谱学探测仪(Spectroscopy Spectrograph for the Investigation of Characteristics of the Atmosphere of Mars,SPICAM)的实测数据进行对比,验证了所建立的火星O_(2)(a^(1)Δ_(g))气辉高光谱分辨辐射传输模型的准确性;针对火星与地球大气的O_(2)(a^(1)Δ_(g))气辉,在体辐射率、自吸收效应,以及临边辐射光谱特性三个方面进行了系统深入的比较,对比结果表明,火星大气由于密度低、氧气丰度小,其自吸收效应可以忽略不计,但其O_(2)(a^(1)Δ_(g))气辉辐射强度与地球大气相当,可以用于火星大气的风场温度场与臭氧浓度的探测与反演.
