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The generalized UBI-QEP method for modeling the energetics of reactions on transition metal surfaces

机译:用于过渡金属表面反应能量建模的通用UBI-QEP方法

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摘要

The unity bond index-quadratic exponential potential (UBI-QEP) method is generalized to include any number of bond indices in the UBI constraint. The energy and bond index expressions are given that are completely general and not limited with respect to the number. of bond indices that are allowed to participate in the UBI constraint. A procedure is described and illustrated for the generalization of the potential energy parameters by fitting to observable thermodynamic data. Applications and criteria for the applicability of the UBI-QEP method are discussed and a screening test for the applicability of the method is presented. (C) 2002 Elsevier Science B.V. All rights reserved. [References: 26]
机译:统一的债券指数-二次指数势(UBI-QEP)方法被通用为在UBI约束中包括任意数量的债券指数。给出的能量和键指数表示是完全通用的,并且不限于数量。允许参与UBI约束的债券指数。通过拟合可观察到的热力学数据来描述和说明用于势能参数一般化的过程。讨论了UBI-QEP方法适用性的应用和标准,并提出了该方法适用性的筛选测试。 (C)2002 Elsevier Science B.V.保留所有权利。 [参考:26]

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