期刊
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
卷 32, 期 1, 页码 39-95出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/0144235X.2012.735863
关键词
quantum dynamics; chemical reaction; thermal rate constant; differential cross-sections; wave-packet; iterative diagonalisation; Lanczos method; spectral transform; discrete variable representation
资金
- Swedish Research Council
- University of Gothenburg
In this review we discuss some quantum dynamical approaches to studying chemical reactions. We begin with a brief introductory section on how thermal rate constants can be calculated. This is followed by a section on time-dependent wave-packet calculations, where a brief description of the Multi-Configurational Time-Dependent Hartree (MCTDH) approach is included with emphasis on aspects relevant to thermal rate constant calculations. The next section is the main focus and treats time-independent quantum scattering theory biased to areas of our own interest. This includes a description of the guided spectral transform method to obtain eigenstates and the two-layer Lanczos method to treat presently up to twelve degrees of freedom. We end with concluding remarks and summary.
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