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台灣理論計算分子科學學會自2021年起建置一個平台能讓會員們多了解年輕學者的研究方向，促進相互了解。「理論與計算分子科學論壇」將採線上演講方式(Webex)進行，時間訂於每月最後一週的週四晚上6點開始。
*歲末年終不停歇，本年度最後一場精彩演講將在12月30日進行，歡迎大家踴躍報名。
Speaker: Dr. Jer-Lai Kuo (Institute of Atomic and Molecular Sciences, Academia Sinica)
Title: Linking Potential Energy Surface and Vibrational Spectroscopy via Ab Initio Anharmonic Algorithms
Time: 6:00 pm, Thursday, December 30, 2021
Online registration: https://forms.gle/obqaFYEsQT9Wk6Wh6
Registration deadline: 12:00pm, December 30, 2021
Language: English
Abstract:
The potential energy surface (PES) of molecular systems plays a central role in chemistry. Vibrational spectroscopy methods traditionally serve as one of the major channels for Chemists to obtain information on the curvature of PES near a given stable minimum. Realistic molecular systems, however, are intrinsically anharmonic due to the existence of high-order terms in the PES. For example, vibrational (IR and Raman) spectra of many organic systems often reveal complex vibrational features near 3 μm which cannot be accounted for by harmonic approximation. Furthermore, these high-order terms of PES give rise to many important phenomena such as intramolecular vibrational energy redistribution (IVR). Vibrational modes associated with CH, NH, and OH bonds pose larger amplitude motions; the anharmonic effects thus can be quite substantial. In this perspective, we will focus on recent developments and applications of ab initio anharmonic algorithms, which not only help us understand vibrational spectra of important functional groups containing CH, NH, and OH but also provide a new window to see through PES beyond harmonic approximations. Through these theoretical analyses, we can link PES that theoreticians can compute directly to experimental observables collected via various vibrational spectroscopies. The examples discussed here were drawn mainly from recent gas-phase studies, yet the same notions can be applied to macro-molecular systems and condensed phases as well.
如有任何建議，歡迎不吝與我們聯繫。
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台灣理論計算分子科學學會
Taiwan Theoretical and Computational Molecular Sciences Association
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