Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark.
J Chem Phys. 2012 Apr 7;136(13):131101. doi: 10.1063/1.3701699.
The first absorption band of OCS (carbonyl sulfide) is analyzed using potential energy surfaces and transition dipole moment functions of the lowest four singlet and the lowest four triplet states. Excitation of the 2 (1)A' state is predominant except at very low photon energies. It is shown that the vibrational structures in the center of the band are due to excitation of the 2 (3)A'' triplet state, whereas the structures at very low energies are caused by bending excitation in the potential wells of states 2 (1)A' and 1 (1)A''.
用最低四个单线态和最低四个三线态的势能面和跃迁偶极矩函数分析了 OCS（羰基硫）的第一吸收带。除了在非常低的光子能量外，激发 2(1)A'态是主要的。结果表明，带中心的振动结构是由于激发 2(3)A''三线态引起的，而非常低能量的结构则是由态 2(1)A'和 1(1)A''的势能阱中的弯曲激发引起的。
