期刊
CHEMICAL PHYSICS LETTERS
卷 489, 期 4-6, 页码 242-247出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.02.068
关键词
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资金
- Engineering and Physical Sciences Research Council [EP/G055270/1, EP/E005691/1] Funding Source: researchfish
- EPSRC [EP/G055270/1, EP/E005691/1] Funding Source: UKRI
A new hybrid method is presented in which modified Shepard interpolation of a potential energy surface is combined with time-dependent quantum dynamics calculations. The propagation of a wave packet composed of fixed-width Gaussian functions allows a one-to-one mapping between the quantum dynamics results and a small number of quantum trajectories, allowing electronic structure theory calculations to be performed preferentially in dynamically-important regions. The method is designed for demonstrable convergence of the quantum dynamics results from ab initio calculations. The photodissociation of NOCl is used as a test case. (C) 2010 Elsevier B. V. All rights reserved.
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