Electronic Theory of Simple Chemical Reactions

这份来自理论与计算化学 该计划支持开发新的方法， 数学方程的近似解 分子电子结构及其应用 技术，以各种重要的原型化学品 问题 方法开发将侧重于分析 计算相关波函数的导数， 允许更完整地表征势能 表面。 应用程序将包括结构的研究 和1，3丁二烯的构象动力学，平衡 氨二聚体的几何形状，以及氨二聚体的反应途径。 形成双乙烯酮和两种密切相关的异构体。 这些 研究将提高我们的定性理解如何 发生化学反应。

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.