Relations between harmonic frequencies of diatomic molecules.
Relations between harmonic frequencies of diatomic molecules.
复制标题
双原子分子的谐波频率之间的关系。
DOI：
10.1039/c2cp43630b
复制
发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Shilin Hou
中科院分区：
文献类型：
--
作者：
Shilin Hou
借助于分子中原子的弹性常数，揭示了不同分子的简谐频率之间的关系。利用相关分子中的原子弹性常数，可以估算出新分子的力常数。计算分子力常数的最简单方案类似于简单的化学反应公式，如A(2)+B(2)→AB，分子力常数之间的对应关系为k(AB)(-1)=(2k(A(2)(-1)+(2k(B(2)(-1)。对于一个给定的分子，人们可以设计许多方案来根据其他分子中的原子弹性常数来获得它的力常数。在对基态的各种格式的应用中，呈现出高度的周期性。对于激发态可以采用可靠的基电子态方案。已经测试了200多个具有可供比较的实验数据的分子。结果表明，该方法理论简单，使用方便，计算值与实测值相差1%以上。并预测了数十种过渡金属元素杂核分子的谐波频率。
The relations between the harmonic frequencies of different molecules are revealed with the aid of the spring constants of atoms in molecules. Using the atomic spring constants in the related molecules, the force constants for a new molecule can be estimated. The simplest scheme to obtain the force constant of a given molecule is similar to a simple chemical reaction formula, such as A(2) + B(2) → AB, and the corresponding relation between the molecular force constants is k(AB)(-1) = (2k(A(2)))(-1) + (2k(B(2)))(-1). For a given molecule, one can design numerous schemes to obtain its force constant from the atomic spring constants in other molecules. A high degree of periodical regularity appears in the application of different kinds of schemes to the ground states. The reliable schemes for the ground electronic states can be adopted for the excited states. Over two hundred molecules with experimental data available for comparison have been tested. The discrepancies between the calculated and the experimental harmonic frequencies can reach 1% and better; the results show that the present approach is simple in theory and handy to use. The harmonic frequencies for dozens of hetero-nuclear molecules of the transition-metal elements are also predicted.
DOI：
10.1016/j.saa.2004.02.015
发表时间：
2004-11-01
影响因子：
4.4
作者：
Kurita, E;Matsuura, H;Ohno, K
通讯作者：
Ohno, K