论文部分内容阅读
用量子化学从头算方法 ,在RHF/STO - 3G水平上 ,对 2_三氰基乙烯基蒽 (2_TCVA)分子进行了理论计算 ,优化得到了它的平衡几何构型 ,并计算了它的谐振动频率 .结果表明 :2_TCVA存在两种旋转异构体 :2_TCVA(1)和 2_TCVA(2 ) ,2_TCVA(2 )的总能量比 2_TCVA(1)的略高 .在PM3/CIS水平上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 .研究表明 :2_TCVA(1)和 2_TCVA(2 )的强度最大的吸收波长分别为 2 4 9.72nm和 2 89.4 1nm ,2_TCVA(2 )的强度最大的吸收波长比 2_TCVA(1)的要长 .计算结果与实验结果符合得较好
Using ab initio method, theoretical calculation of 2 - tricyano vinylanthracene (2_TCVA) molecule was carried out at RHF / STO - 3G level, and its equilibrium geometry was optimized and its harmonic The results show that there are two kinds of rotamers in 2_TCVA: 2_TCVA (1) and 2_TCVA (2), the total energy of 2_TCVA (2) is slightly higher than that of 2_TCVA (1) .They are calculated at PM3 / CIS level , The vertical transition energies from the ground state to the excited states and the corresponding oscillator strengths are obtained. The results show that the maximum absorption wavelengths of 2_TCVA (1) and 2_TCVA (2) are 24.72 nm and 2 89.4 nm, respectively , The absorption intensity of 2_TCVA (2) with the maximum intensity is longer than that of 2_TCVA (1). The calculated results are in good agreement with the experimental results