Pitarch-Ruiz J, Sánchez de Merás A, Sánchez-Marín J, Mayor E, Velasco A M, Martín I
Institut de Ciencia Molecular, Departament de Química Física, Facultat de Ciències Químiques, Campus Burjassot-Paterna, Universitat de València, E-46100 Valencia, Spain.
J Phys Chem A. 2007 May 3;111(17):3321-5. doi: 10.1021/jp070210z. Epub 2007 Apr 7.
Vertical excitation energies of the CF(3)Cl molecule have been obtained from a response function approach with a CC reference function to determine absolute photoabsorption oscillator strengths in the molecular-adapted quantum defect orbital formalism (MQDO). The present work covers more highly excited Rydberg states than have been experimentally reported. Assessing of the reliability of the present calculations is provided through a comparative analysis between the results of the molecule and the Cl atom. This can be used to allow for predictions of the same type of properties in other analogous systems.
通过采用耦合簇（CC）参考函数的响应函数方法，在分子适配量子缺陷轨道形式理论（MQDO）中获得了CF(3)Cl分子的垂直激发能，以确定绝对光吸收振子强度。目前的工作涵盖了比实验报道的更高激发的里德堡态。通过对该分子和氯原子结果的对比分析，对当前计算的可靠性进行了评估。这可用于预测其他类似体系中相同类型的性质。
