Qu Z-W, Zhu H, Schinke R
Max-Planck-Institut für Dynamik und Selbstorganisation, D-37073 Göttingen, Germany.
J Chem Phys. 2005 Nov 22;123(20):204324. doi: 10.1063/1.2130709.
The infrared absorption spectrum of cyclic ozone is calculated by means of a new ab initio potential energy surface, the dipole moment function, and exact quantum mechanical dynamics calculations. Five different isotopomers are considered. The absorption line for excitation of the bending fundamental near 800 cm(-1) is by far the strongest band; all other bands are more than one order of magnitude less intense. This spectral pattern as well as the isotope shifts for the various isotopomers are important for identifying cyclic ozone. Several possibilities for accessing the ring minimum of cyclic ozone are also discussed on the basis of recent electronic structure calculations.
通过一种新的从头算势能面、偶极矩函数和精确的量子力学动力学计算，得出了环状臭氧的红外吸收光谱。研究考虑了五种不同的同位素异构体。在800厘米-1附近激发弯曲基频的吸收线是迄今为止最强的谱带；所有其他谱带的强度都比它小一个数量级以上。这种光谱模式以及各种同位素异构体的同位素位移对于识别环状臭氧很重要。基于最近的电子结构计算，还讨论了几种到达环状臭氧环最低点的可能性。
