Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

A. K. Srivastava, A. K. Pandey, S. Pandey, P. Nayak, B. Narayana, B. Sarojini, N. Misra
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引用次数: 2

Abstract

A test on calculated vibrational modes of 2-(2,6-dichlorophenyl)-N-(1,3-thiazol-2yl) acetamide using ab initio density functional method has been performed. The calculated harmonic vibrational frequencies are scaled via two schemes, uniform, , and nonuniform, . Scaled vibrational modes are compared with experimental FTIR bands. A good correlation is shown between scaled frequencies with the correlation coefficient, . This clearly shows that both schemes efficiently reproduce observed spectrum. However, a close investigation of individual normal modes reveals that nonuniform scaling performs much better than uniform scaling especially in the high frequency region.
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用从头计算预测正态模式的均匀与非均匀标度:对2-(2,6-二氯苯基)- n -(1,3-噻唑-2基)乙酰胺的测试
用从头算密度泛函法对2-(2,6-二氯苯基)- n -(1,3-噻唑-2基)乙酰胺的计算振动模态进行了测试。计算出的谐波振动频率通过均匀和非均匀两种格式进行缩放。将尺度振动模式与实验波段进行了比较。缩放后的频率与相关系数之间具有良好的相关性。这清楚地表明两种方案都能有效地再现观测到的光谱。然而,对单个正态模态的仔细研究表明,非均匀标度比均匀标度表现得更好,特别是在高频区域。
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