Ab initio calculations on porphin
Ab initio calculations on porphin
复制标题
卟啉从头计算
DOI：
10.1002/qua.560080607
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发表时间：
1974
影响因子：
2.2
通讯作者：
J. Almlöf
中科院分区：
文献类型：
--
作者：
J. Almlöf
从一开始就报道了卟啉分子的oscf计算。对中心质子的位置进行了优化，发现平衡几何形状为线性NH - HN排列。计算了NH的振动频率，并与实验测量值进行了比较。在单独的自旋限制SCF计算中也研究了几种低电离态。发现最低态具有B1u对称性，电离势为8.0 eV。
Ab initioSCF calculations are reported for the porphin molecule. The positions of the central protons have been optimized, and the equilibrium geometry is found to be a linear NH HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally measured quantities. Several low ionized states have also been studied in separate spin-restricted SCF calculations. The lowest state is found to have B1u symmetry with an ionization potential of 8.0 eV.