论文标题
ch $ _4 \ cdot $ f $^ - $重新审视：全维势势能表面和各种振动状态
CH$_4\cdot$F$^-$ revisited: Full-dimensional ab initio potential energy surface and variational vibrational states
论文作者
论文摘要
据报道，使用RoboSurfer程序软件包，据报道了针对CH $ _4 \ CDOT $ f $^ - $ COMFFELK的自动开发。新电位在包括甲烷离子分离以及孤立的甲烷振动（包括甲烷离子分离）的范围内提供了近光谱的质量描述。特别是，它改善了较早的[Czakó，Braams，Bowman（2008）]在中间甲烷 - 氟化物距离上。使用新PES和Geniush-Smolyak算法的全维（12D）变化振动计算表明，大于0.1 cm $^{ - 1} $的隧道分割出现在该建筑群的四个等效最小值的互换屏障的下方。
The automated development of a new ab initio full-dimensional potential energy surface (PES) is reported for the CH$_4\cdot$F$^-$ complex using the ROBOSURFER program package. The new potential provides a near-spectroscopic quality description over a broad configuration range including the methane-ion dissociation, as well as isolated methane vibrations. In particular, it improves upon the earlier [Czakó, Braams, Bowman (2008)] PES over intermediate methane-fluoride distances. Full-dimensional (12D) variational vibrational computations using the new PES and the GENIUSH-Smolyak algorithm show that tunneling splittings larger than 0.1 cm$^{-1}$ appear below the top of the interconversion barrier of the four equivalent minima of the complex.
