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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Accurate ab Initio Structure, Dissociation Energy, and Vibrational Spectroscopy of the F~--CH4 Anion Complex
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Accurate ab Initio Structure, Dissociation Energy, and Vibrational Spectroscopy of the F~--CH4 Anion Complex

机译：F〜-CH4阴离子络合物的准确的从头算结构，离解能和振动光谱

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摘要

Accurate equilibrium structure, dissociation energy, global potential energy surface (PES), dipole moment surface (DMS), and the infrared vibrational spectrum in the 0-3000 cm~(-1) range of the F~- -CH4 anion complex have been obtained. The equilibrium electronic structure calculations employed second-order M0ller-Plesset perturbation theory (MP2) and coupled-cluster (CC) method up to single, double, triple, and perturbative quadruple excitations using the aug-cc-p(C)VXZ [X=2(D), 3(T), 4(Q), and 5] correlation-consistent basis sets. The best equilibrium geometry has been obtained at the all-electron CCSD(T)/aug-cc-pCVQZ level of theory. The dissociation energy has been determined based on basis set extrapolation techniques within the focal-point analysis (FPA) approach considering (a) electron correlation beyond the all-electron CCSD(T) level, (b) relativistic effects, (c) diagonal Born-Oppenheimer corrections (DBOC), and (d) variationally computed zero-point vibrational energies. The final D_e and D_0 values are 2398±12 and 2280±20 cm~(-1), respectively. The global PES and DMS have been computed at the frozen-core CCSD(T)/aug-cc-pVTZ and MP2/aug-cc-pVTZ levels of theory, respectively. Variational vibrational calculations have been performed for CH4 and F~- -CH4 employing the vibrational configuration interaction (VCl) method as implemented in Multimode.
机译：在F〜--CH4阴离子络合物的0-3000 cm〜（-1）范围内，精确的平衡结构，离解能，总势能表面（PES），偶极矩表面（DMS）和红外振动光谱已被确定。获得。平衡电子结构计算使用aug-cc-p（C）VXZ [X]进行了二阶M0ller-Plesset摄动理论（MP2）和耦合簇（CC）方法，直至单，双，三重和摄动四重激发。 = 2（D），3（T），4（Q）和5]相关一致的基集。在全电子CCSD（T）/ aug-cc-pCVQZ理论水平上已获得最佳平衡几何。离解能是根据焦点分析（FPA）方法中的基集外推技术确定的，其中考虑了（a）超出全电子CCSD（T）能级的电子相关性，（b）相对论效应，（c）对角Born -Oppenheimer校正（DBOC）和（d）差异计算的零点振动能。最终的D_e和D_0值分别为2398±12和2280±20 cm〜（-1）。全局PES和DMS分别在冻结核心CCSD（T）/ aug-cc-pVTZ和MP2 / aug-cc-pVTZ的理论水平上进行了计算。已经使用多模式中实施的振动构型相互作用（VCl）方法对CH4和F〜-CH4进行了变分振动计算。

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