GOALI: Modeling of Kinetics of Unimolecular Reactions

Abstract - Knyazev该奖项是在NSF 97-116中描述的GOALI倡议的“工业学院”活动下颁发的。Knyazev博士将在NIST工作4个月，由NSF资助，使用NIST资金可延长至13个月。在NSF资助的工作中，天主教大学完成的动力学建模将被扩展并纳入NIST正在进行的主要建模工作。具体内容包括受阻内转子的处理，包括状态密度和状态和函数以及量子效应的校正，衰减计算中隧道效应的处理，以及碰撞能量转移参数对分子整体振动能量的依赖性。NIST资助的扩展，如果完成，将涉及模型的实验确认。

Abstract - Knyazev This award is made under the "Faculty in Industry" activity of the GOALI initiative as described in NSF 97-116. Dr. Knyazev will spend 4 months at NIST funded by NSF, extendable to 13 months using NIST funds. In the NSF-funded work, kinetic modeling done at Catholic University will be extended and incorporated into the major modeling effort underway at NIST. Specific elements to be covered include treatment of hindered internal rotors, including density-of-states and sum-of-states functions and corrections for quantum effects, treatment of tunneling in falloff calculations, and the dependence of collisional energy-transfer parameters on overall vibrational energy of a molecule. The NIST-funded extension, if done, will involve experimental confirmation of the models.