论文标题
HCOOH的变异振动状态
Variational vibrational states of HCOOH
论文作者
论文摘要
使用Geniush-Smolyak方法和从[D. Tew和W. Mizukami，J。Phys。化学A 120，9815（2016）]。量子核运动是通过使用$ cis $ - $ trans $扭转坐标和八个相对于瞬时参考配置而定义的八个曲线正常坐标来描述的。谐波振荡器基的函数用于曲线正常坐标，扭转坐标的傅立叶基础，简单的基础修剪条件与Smolyak集成网格结合使用。 $ trans $，$顺式$和$ DELAILACIALE $振动状态据报道，并略高于同组化障碍。
Vibrational states of the formic acid molecule are converged using the GENIUSH-Smolyak approach and the potential energy surface taken from [D. Tew and W. Mizukami, J. Phys. Chem. A 120, 9815 (2016)]. The quantum nuclear motion is described by using the $cis$-$trans$ torsional coordinate and eight curvilinear normal coordinates defined with respect to an instantaneous reference configuration changing as a function of the torsional degree of freedom. Harmonic oscillator basis functions are used for the curvilinear normal coordinates, a Fourier basis for the torsional coordinate, and a simple basis pruning condition is combined with a Smolyak integration grid. $Trans$, $cis$, and $delocalized$ vibrational states are reported up to and slightly beyond the isomerization barrier.
