Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H-2<->H2O+H
An arrangement channel hyperspherical coordinate method for performing quantum scattering calculations on four-atom reactions is formulated. This method treats the vibrational and rotational states in different arrangement channels by a close-coupling expansion in nonorthogonal functions. The method...
| Main Authors: | , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
1997
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| Summary: | An arrangement channel hyperspherical coordinate method for performing quantum scattering calculations on four-atom reactions is formulated. This method treats the vibrational and rotational states in different arrangement channels by a close-coupling expansion in nonorthogonal functions. The method is applied to the calculation of state-to-state probabilities for the OH+H2→H2O+H reaction. Good agreement is found with cumulative and state-selected reaction probabilities previously calculated by other methods. The major advantage of this general approach is that the whole S matrix can be obtained in a single calculation. © 1997 American Institute of Physics. |
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