Roca-Sanjuán Daniel, Rubio Mercedes, Merchán Manuela, Serrano-Andrés Luis
Instituto de Ciencia Molecular, Universitat de València, Apartado 22085, ES-46071 Valencia, Spain.
J Chem Phys. 2006 Aug 28;125(8):084302. doi: 10.1063/1.2336217.
Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra.
量子化学高级从头算耦合簇和多组态微扰方法已被用于计算五种标准DNA和RNA核碱基：尿嘧啶、胸腺嘧啶、胞嘧啶、腺嘌呤和鸟嘌呤的垂直和绝热电离势。还计算了它们阳离子的几种状态。目前的结果是这些量值的系统汇编，建立了前所未有的理论参考值，校准了计算策略，并指导了实验光电子能谱中特征的归属。
