Electronic Theory of Simple Chemical Reactions

该基金来自理论与计算化学项目，支持开发用于获得控制分子电子结构的数学方程近似解的新方法，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导数的解析计算，允许更完整的势能面表征。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形状，以及二烯和两种密切相关的异构体形成的反应途径。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.