Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads.
Anharmonic force field of cis- and trans-formic acid from high-level ab initio calculations, and analysis of resonance polyads.
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来自高级从头计算的顺式和反式甲酸的非谐力场以及共振多聚体的分析。
DOI：
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发表时间：
2007
影响因子：
4.4
通讯作者：
J. Liévin
中科院分区：
文献类型：
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作者：
Jean Demaison;Michel Herman;J. Liévin
二次，三次，和半对角四次力场的顺式和反式甲酸已使用三个不同层次的理论计算。他们都给出了令人满意的结果，包括一个在最低层次的理论，这是MP2方法采用的基础上设置的三重zeta质量。利用这些结果对4（1）、5（1）、6（1）、8（1）、7（1）、9（1）和9（2）振动态的共振多面体进行了理论分析。一个半实验的平衡结构来自实验的基态转动常数和振转相互作用参数从头算力场计算。在CCSD（T）理论水平上使用五重zeta质量基组计算的从头计算结构与半实验结构非常一致。
The quadratic, cubic, and semidiagonal quartic force fields of cis- and trans-formic acid have been calculated using three different levels of theory. They all give satisfactory results, including the one at the lowest level of theory which is the MP2 method employing a basis set of triple-zeta quality. The results are used to theoretically analyze resonance polyads, including the one involving the 4(1), 5(1), 6(1), 8(1), 7(1)9(1), and 9(2) vibrational states. A semiexperimental equilibrium structure is derived from experimental ground state rotational constants and rovibrational interaction parameters calculated from the ab initio force field. The ab initio structure calculated at the CCSD(T) level of theory using a basis set of quintuple-zeta quality is in excellent agreement with the semiexperimental structure.