Puzzarini Cristina, Barone Vincenzo
Dipartimento di Chimica G. Ciamician, Università di Bologna, Via F. Selmi 2, I-40126 Bologna, Italy.
J Chem Phys. 2008 Aug 28;129(8):084306. doi: 10.1063/1.2969820.
The structure, harmonic frequencies, and hyperfine couplings of F(2)NO have been computed by the coupled cluster ansatz using a hierarchical series of basis sets and, in some cases, extrapolation procedures to reach the complete basis set limit. Methods rooted into the density functional theory have been used to estimate anharmonic and environmental effects. The remarkable agreement with experimental hyperfine coupling constants and most of vibrational frequencies confirms the reliability of the computational approach and suggests that one of the observed frequencies probably refers to a different species.
利用耦合簇近似，通过一系列分层基组，并在某些情况下采用外推程序以达到完整基组极限，计算了F(2)NO的结构、谐波频率和超精细耦合。基于密度泛函理论的方法已被用于估计非谐和环境效应。与实验超精细耦合常数以及大部分振动频率的显著吻合证实了计算方法的可靠性，并表明所观测到的频率之一可能指的是不同的物种。
