Electronic Theory of Simple Chemical Reactions

来自理论和计算化学计划的这笔赠款支持开发新的方法，以获得支配分子电子结构的数学方程的近似解，并将这些技术应用于各种重要的原型化学问题。方法的发展将集中于相关波函数的导数的解析计算，从而允许更完整地表征势能面。应用将包括研究1，3丁二烯构象的结构和动力学，氨二聚体的平衡几何结构，以及形成双乙烯酮和两个密切相关的异构体的反应途径。这些研究将提高我们对化学反应如何发生的定性理解。

This grant from the Theoretical and Computational Chemistry Program supports development of new methods for obtaining approximate solutions to the mathematical equations governing molecular electronic structure and the application of such techniques to a variety of important prototype chemical problems. Method development will focus on analytic calculation of derivatives for correlated wavefunctions, allowing for more complete characterization of potential energy surfaces. Applications will include studies of the structure and dynamics of conformers of 1,3 butadiene, the equilibrium geometry of the ammonia dimer, and reaction pathways for the formation of diketene and two closely related isomers. These studies will improve our qualitative understanding of how chemical reactions occur.