Schmidt P P
Office of Naval Research, Physical Sciences Division, Arlington, Virginia 22203, USA.
J Phys Chem A. 2005 Dec 22;109(50):11429-36. doi: 10.1021/jp053385m.
This paper examines local anharmonic vibrations in molecules using an analysis that starts with an ab initio potential energy surface, fits a model potential constructed of Gaussian basis functions, and proceeds to a quantum mechanical analysis of the anharmonic modes using Cartesian harmonic oscillator basis functions in a variational calculation. The objective of this work is to suggest methods, with origins in nuclear and molecular (electronic) quantum mechanics, that should be useful for the accurate analysis of the local anharmonic motions of hydrogen, and perhaps other atoms or small molecular fragments, residing in molecularly complicated but otherwise harmonic environments.
本文使用一种分析方法来研究分子中的局部非谐振动，该方法从从头算势能面开始，拟合由高斯基函数构成的模型势能，然后在变分计算中使用笛卡尔谐振子基函数对非谐模式进行量子力学分析。这项工作的目的是提出源于核量子力学和分子（电子）量子力学的方法，这些方法对于精确分析处于分子复杂但其他方面为谐性环境中的氢以及可能的其他原子或小分子片段的局部非谐运动应该是有用的。
