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用高灵敏的光腔衰荡光谱 (CavityRing -DownSpectroscopy)方法探测到了正丙醇波长在 6 2 0和 70 0nm附近的高激发泛频振动光谱 ,将其归属于分子不同稳定构象的O -H伸缩振动(υ=4、5)泛频吸收 ,谱带用高斯函数模拟后得到的每一个峰都对应于分子的一个或几个稳定构象。用局域模理论 (LocalModeTheory)对同一分子的不同泛频振动 (υ值不同 )进行了分析指认 ,求出了分子羟基振动的机械振动频率常数ωe,非谐性振动常数ωeχe。与已知甲醇的常数进行了比较 ,得到了令人满意的结果。用密度泛函理论 (DFT)、B3LYP/ 6 - 311+G 方法优化了正丙醇各种可能的稳定构象 ,计算所得结果与试验值吻合
High-sensitivity excited-frequency vibrational spectra of n-propanol at around 6 2 0 and 70 0 nm were detected by the highly sensitive CavityRown-DownSpectroscopy method and assigned to O -H stretching of different stable conformations Vibration (υ = 4,5) The ubiquitous absorption, each peak obtained after the band is modeled by a Gaussian function, corresponds to one or several stable conformations of the molecule. Local vibration mode (LocalModeTheory) of the same molecule of different frequency vibration (υ value is different) were analyzed and identified, the molecular vibration of the hydroxyl vibration frequency constant ωe, non-harmonic vibrational constant ωeχe. Compared with the known methanol constants, satisfactory results were obtained. The possible stable conformations of n - propanol were optimized by using density functional theory (DFT) and B3LYP / 6 - 311 + G methods. The calculated results were in good agreement with the experimental data