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81.
E. C. C. Vasconcellos K. M. Evenson 《International Journal of Infrared and Millimeter Waves》1985,6(11):1157-1167
We have obtained laser action on 34 far infrared lines for the first time in fully deuterated methyl alcohol with the13C isotope (13CD3OD), and we have measured the frequency of 13 lines. The molecule was pumped by a cw CO2 laser. We have measured the wavelength, the relative polarization, the relative intensity of most lines, the frequency, and the CO2 pump frequency offset of the strongest lines. The new lines are distributed in the wavelength region from 75.27 m to 464.7 m.Supported in part by a joint grant with the U.S. National Science Foundation grant # INT 80-19014 and the Brazilian Conselho Nacional de Pesquisas (CNPq). 相似文献
82.
用ab initio方法研究NaN_3的几何构型、电子结构和热力学、动力学性质 总被引:2,自引:0,他引:2
用abinitioMO方法,在MP2(ful)/6311G水平下,全优化计算了叠氮化钠(NaN3)分子的线状和环状两种稳定构型及其转化过渡态的几何参数、电荷分布、分子总能量和振动频率,并研究了它们的热力学性质及转化速率常数和平衡常数.结果表明,线状比环状构型稍稳定(能量低6.04kJ/mol);两者相互转化的能垒分别为13.15kJ/mol(线型→环状)和7.11kJ/mol(环状→线型).热力学和动力学计算均表明:NaN3通常主要以线型结构存在(占85%以上),且随温度升高而增多(在1000K大于91%). 相似文献
83.
84.
烷基极化效应与X=O键伸缩振动频率 总被引:2,自引:0,他引:2
烷基取代物R’X=0的X=0键伸缩振动频率ν与烷基R的极化效应指数PEI(R)的关系可表示为:ν=a bPEI(R)。研究结果表明,烷基的极化效应使X=0键的伸缩振动频率降低。 相似文献
85.
Summary Four most frequently used presentation forms of the ECD response are described. Equations describing the dependence of the
sensitivity, linearity and minimum detectable concentration of the ECD working under constant frequency mode of operation
on the pulse period are derived from Wenthworth’s kinetic model for all four forms mentioned above. The forms presented are
compared on the basis of equations derived. Results of the calculations are given and some predictions are experimentally
tested for sulphur hexafluoride. Good agreement was found between the predicted and observed relationships.
Presented at the 15th International Symposium on Chromatography, Nürnberg, October 1984 相似文献
86.
提出了控制电位电解和恒电流电解两类电解沉积的压电频移分析法测定的理论公式,用实验结果验证了它的正确性. 相似文献
87.
88.
Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C30H20, an equilibrium geometry is identified that has the form of polyhedral hydrocarbon with five carbon–carbon single bonds linking a dodecahedrane cage and a pentaprismane cage. Thus, this molecule is a tri-cage molecule with two pentaprismane cages and one dodecahedrane cage. Vibrational frequencies and the infrared spectrum are computed at the same level of theory. The heat of formation for C30H20 has been estimated in this paper. The heat of formation of C30H20 as well as the vibrational analysis indicates that this molecule enjoys sufficient stability to allow for its experimental preparation. 相似文献
89.
A relationship between the X-H (X = N, O, C, and so on) equilibrium bond length in a Morse oscillator and the X-H stretching overtone frequency shifts is obtained theoretically. We use the equation to discuss the empirical linear relationships that have been proposed for heterocyclics, alkanes and fluorinated benzenes. On the other hand, a unified relationship between the X-H bond angles and the experimental quantities (ω(?) and the coupling strength λ) is also presented for XH2, XH, and XH4 molecules or molecular fragments. Calculations of X-H bond angles for a number of molecules show that the results from our equations are in excellent agreement with the experimental values. Also we can extract the information of relative magnitude of bond coupling force field. 相似文献
90.
Uchida K Saito M Murakami A Kobayashi T Nakamura S Irie M 《Chemistry (Weinheim an der Bergstrasse, Germany)》2005,11(2):534-542
A photochromic polymer film containing three different diarylethene derivatives, that is, 1,2-bis(3,5-dimethyl-2-thienyl)perfluorocyclopentene (1), 1,2-bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene (2), and 1,2-bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene (3) was prepared. Upon UV irradiation, the three derivatives changed to their closed-ring isomers having different colors, yellow, red, and blue. They showed different spectra not only in UV/Vis region but also in the IR spectral region. Upon irradiation with visible light of appropriate wavelengths, each closed-ring isomer was selectively bleached, and three bits eight states recording was performed. The eight states could be read out nondestructively by using IR light of appropriate wavenumbers. 相似文献