【摘要】 用量子化学从头算方法,在RHF/6-31G(d,p)水平上,对1,3-二苯基-5-(9-菲基)-2-吡唑啉(TAP)分子进行了理论计算,优化得到了它们的平衡几何构型,并计算了它们的谐振动频率.系统分析了前线分子轨道特征,并探索了电子跃迁机理.用ZINDO/CI方法计算了它们的电子光谱,得到了由基态到各激发态的垂直跃迁能和相应的振子强度,计算结果与实验值吻合得较好.更多还原

【Abstract】 Studies on 1,3-diphenyl-5-(9-pnenanthrenyl)-2-pyrazoline(TAP) were carried out using ab initio method at RHF/6-31G(d,p) level.The equilibrium geometries were optimized and the harmonic vibrational frequencies were calculated.The frontier molecular orbital characteristics have been analyzed systematically and the electronic transition mechanism has been studied.Using ZINDO/CI methods,the electronic spectrums were calculated and the vertical excitation energies and corresponding oscillator strengths from the ground states to the excited states were obtained.These results are in good agreement with the results obtained from experiment.更多还原