IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
IR Spectroscopy: Molecular Vibration Overview
Hybridization of Atomic Orbitals II
NMR Spectrometers: Radiofrequency Pulses and Pulse Sequences
Effective Value of a Periodic Waveform
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Philip M Nelson1, C David Sherrill1
1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
我们介绍pyVPT2,一个新的Python程序,用于计算非和的振动频率,使用二次振动扰乱理论 (VPT2). 该工具通过在以前缺乏这种能力的量子化学程序上启用VPT2来增强计算化学.
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