Development and application of Quantum wavepacket ab initio molecular dynamics for study of vibrational properties in hydrogen bonded systems

印第安纳大学的斯里尼瓦桑·艾扬格因开发用于模拟氢键系统振动事件的组合量子波包分子动力学技术而获得理论和计算化学计划的奖励。艾扬格正在开发的系统被称为量子波包从头分子动力学，或QWAIMD，方法正被应用于氢键团簇的振动性质的研究。现代理论化学中最具挑战性的问题之一是确定将分子固有的量子力学描述与分子运动描述相结合的适当方法，这涉及到经典力学。这项工作正在解决这个问题，如果成功，将对一些重要应用主题的适当描述产生广泛影响，包括生物系统中的隧道效应和燃料电池中的氢转移。因此，这项工作预计将对生物学和材料科学产生更广泛的影响，并通过PI对地区高中代表性不足的学生进行广泛的外联工作。

Srinivasan Iyengar of Indiana University is supported by an award from the Theoretical and Computational Chemistry program for work to develop a combination quantum wavepacket molecular dynamics technique for the simulation of vibrational events in hydrogen bonded systems. The system Iyengar is developing is known as the quantum wavepacket ab initio molecular dynamics, or QWAIMD, method and is being applied to the study of vibrational properties of hydrogen bonded clusters.One of the most challenging issues in modern theoretical chemistry is determining the proper way to combine the inherently quantum mechanical description of molecules with the description of a molecule's motion, which involves classical mechanics. This work is addressing that issue and, if successful, will have a wide impact on the development of proper descriptions of a number of important application topics including tunnelling effects in biological systems and hydrogen transfer in fuel cells. The work is, thus, expected to have a broader impact on both biology and materials science and through the PI's extensive outreach work to under-represented students at area high schools.