Bulychev V P, Buturlimova M V, Tokhadze K G
Physical Faculty, St. Petersburg State University , Peterhof, St. Petersburg 198504, Russian Federation.
J Phys Chem A. 2015 Sep 24;119(38):9910-6. doi: 10.1021/acs.jpca.5b06466. Epub 2015 Sep 10.
The equilibrium nuclear configuration of the cis-DONO molecule is calculated in the MP2/aug-cc-pVTZ approximation. The main objective of this work is to calculate the frequencies and absolute intensities for fundamental transitions of cis-DONO, to examine the influence of H/D substitution on the form of vibrational modes and structural and spectral parameters, and to formulate a feasible and reliable approach for calculating such parameters of H-bonded complexes formed by cis-DONO. Vibrational wave functions and energy values of cis-DONO are derived from variational solutions of anharmonic equations in one to four dimensions with the potential energy surfaces calculated by the MP2/aug-cc-pVTZ method. The equilibrium geometry and one-dimensional anharmonic frequencies and intensities of cis-DONO are also computed using the ccsd(t)/aug-cc-pVQZ approximation. All the calculated results are compared with the experimental data, the most accurate results of other authors, and the values obtained earlier for trans-DONO and cis- and trans-HONO using the MP2/aug-cc-pVTZ approximation.
在MP2/aug-cc-pVTZ近似下计算了顺式-DONO分子的平衡核构型。这项工作的主要目的是计算顺式-DONO基本跃迁的频率和绝对强度，研究H/D取代对振动模式形式以及结构和光谱参数的影响，并制定一种可行且可靠的方法来计算由顺式-DONO形成的氢键复合物的此类参数。顺式-DONO的振动波函数和能量值由一至四维非谐方程的变分解导出，势能面通过MP2/aug-cc-pVTZ方法计算。还使用ccsd(t)/aug-cc-pVQZ近似计算了顺式-DONO的平衡几何结构、一维非谐频率和强度。将所有计算结果与实验数据、其他作者的最精确结果以及早期使用MP2/aug-cc-pVTZ近似得到的反式-DONO和顺式及反式-HONO的值进行了比较
