Rapid and accurate evaluation of inelastic molecular cross sections

Autor:	Susan M. Tarr, Herschel Rabitz
Rok vydání:	1978
Předmět:	Chemistry General Physics and Astronomy Inelastic scattering WKB approximation Exponential function Computational physics symbols.namesake Near threshold Excited state symbols Nuclear cross section Physical and Theoretical Chemistry Atomic physics Hamiltonian (quantum mechanics) Wave function
Zdroj:	The Journal of Chemical Physics. 68:642-646
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.435732
Popis:	An inexpensive and accurate technique for computing inelastic cross sections has been developed by combining an exponential distorted wave (EDW) approximation and an effective Hamiltonian. This procedure is implemented through the use of uniformized WKB wavefunctions. It is shown to yield cross sections in semiquantitative agreement with those from exact calculations representing a wide range of physical parameters. The EDW cross sections can be used to compute rate constants, since good results are obtained even near threshold. The EDW procedure therefore provides a practical means for studying physical trends in cross sections, rate constants, and relaxation.
Databáze:	OpenAIRE
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