论文标题
从准确可溶解的Schrödinger方程中计算IR吸收强度的IR吸收强度
Calculation of IR absorption intensities for hydrogen bond from exactly solvable Schrödinger equation
论文作者
论文摘要
氢键（Hb）的IR光谱数据的理论描述是在三角双孔电位的基础上构建的，为一维Schrödinger方程（SE）提供了精确的分析解决方案。波函数（完整的正交基础）是通过球体函数表示的，而其特征值频谱产生相应的能级（两个特殊功能均在{\ sl {Mathematica}}中实现）。然后，考虑到Hb中重原子拉伸模式的激发状态的激发态，二维SE的近似解。它是通过在标准绝热框架内分解上述基础上分解的，该基础将质子运动与重原子的运动分开。我们通过计算Zundel离子$ {\ rm {h_5o_2^{+}}} $（Hydrate）中Hb的IR相对吸收强度来体现一般理论。
A theoretical description of IR spectroscopy data for a hydrogen bond (HB) is constructed on the base of trigonometric double-well potential for which an exact analytic solution of the one-dimensional Schrödinger equation (SE) is available. The wave functions (full orthogonal basis) are expressed via the spheroidal function while its spectrum of eigenvalues yields the corresponding energy levels (both special functions are implemented in {\sl {Mathematica}}). Then an approximate solution of two-dimensional SE taking into account the excitation state of heavy atoms stretching mode in HB is obtained. It is constructed by decomposing over the above mentioned basis within the framework of standard adiabatic separating the proton motion from that of the heavy atoms. We exemplify the general theory by calculating the IR relative absorption intensities for HB in the Zundel ion ${\rm{H_5O_2^{+}}}$ (oxonium hydrate).
