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Quantum-Mechanical Prediction of the Averaged Structure, Anharmonic Vibrational Frequencies, and Intensities of the H2O···trans-HONO Complex and Comparison with the Experiment
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-09-15 00:00:00 , DOI: 10.1021/acs.jpca.7b06517 V. P. Bulychev 1 , M. V. Buturlimova 1 , K. G. Tokhadze 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-09-15 00:00:00 , DOI: 10.1021/acs.jpca.7b06517 V. P. Bulychev 1 , M. V. Buturlimova 1 , K. G. Tokhadze 1
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The geometrical parameters, the frequencies, and absolute intensities of vibrational transitions of H2O···trans-HONO hydrogen-bonded complex are calculated using the approach earlier tested in calculations of isolated molecules of nitrous acid and complexes of this acid with ammonia. The equilibrium nuclear configuration and potential energy and dipole moment surfaces are calculated by the MP2/aug-cc-pVTZ method with the basis set superposition error taken into account. The fundamental transition frequencies and intensities of the complex are first obtained in the harmonic approximation, and then the energy values, vibrational wave functions, and transition frequencies and intensities are determined from variational solutions of one- to four-dimensional anharmonic equations. The results obtained are compared with the data calculated in the same approximation for an isolated trans-HONO molecule and the NH3···trans-HONO complex. The average discrepancy between the anharmonic frequency values and five available experimental data is 15 cm–1. Three absorption bands of trans-HONO with the highest intensity are recommended for detecting the presence of H2O···trans-HONO.
中文翻译：
H 2 O···反式-HONO配合物平均结构，非谐振动频率和强度的量子力学预测及与实验的比较
H 2 O··· trans的几何参数，频率和振动跃迁的绝对强度-HONO氢键配合物是使用较早的方法进行的，该方法在计算亚硝酸的分离分子以及该酸与氨的配合物时进行了测试。平衡核构型以及势能和偶极矩表面是通过MP2 / aug-cc-pVTZ方法计算的，其中考虑了基集叠加误差。首先在谐波近似中获得复合物的基本跃迁频率和强度，然后从一维至四维非谐方程的变分解中确定能量值，振动波函数以及跃迁频率和强度。将获得的结果与分离的反式-HONO分子和NH 3的近似计算结果进行比较···反-HONO络合物。非谐波频率值与五个可用实验数据之间的平均差异为15 cm –1。建议使用三个强度最高的反式-HONO吸收带来检测H 2 O···反式-HONO的存在。
更新日期：2017-09-15
中文翻译：
H 2 O···反式-HONO配合物平均结构，非谐振动频率和强度的量子力学预测及与实验的比较
H 2 O··· trans的几何参数，频率和振动跃迁的绝对强度-HONO氢键配合物是使用较早的方法进行的，该方法在计算亚硝酸的分离分子以及该酸与氨的配合物时进行了测试。平衡核构型以及势能和偶极矩表面是通过MP2 / aug-cc-pVTZ方法计算的，其中考虑了基集叠加误差。首先在谐波近似中获得复合物的基本跃迁频率和强度，然后从一维至四维非谐方程的变分解中确定能量值，振动波函数以及跃迁频率和强度。将获得的结果与分离的反式-HONO分子和NH 3的近似计算结果进行比较···反-HONO络合物。非谐波频率值与五个可用实验数据之间的平均差异为15 cm –1。建议使用三个强度最高的反式-HONO吸收带来检测H 2 O···反式-HONO的存在。
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