NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS
A new type of rotational basis function for use in quantum-mechanical calculations on atom-diatomic-molecule collisions is described. The method involves multiplying the conventional spherical harmonic basis set by a ???localisation factor??? constructed from exp(A cos θ) functions, where θ is the a...
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| Format: | Journal article |
| Language: | English |
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1983
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| _version_ | 1797086170412220416 |
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| author | Clary, D |
| author_facet | Clary, D |
| author_sort | Clary, D |
| collection | OXFORD |
| description | A new type of rotational basis function for use in quantum-mechanical calculations on atom-diatomic-molecule collisions is described. The method involves multiplying the conventional spherical harmonic basis set by a ???localisation factor??? constructed from exp(A cos θ) functions, where θ is the atom-diatom orientation angle. The approach is particularly appropriate for accelerating the basis set convergence of close-coupling calculations on systems with strongly anisotropic, collinearly dominated potential energy surfaces. All mathematical equations required to implement the new type of basis function are presented, and only minor modifications of existing close-coupling computer programs are needed. Calculations of reaction cross sections on the Cl + D2 reaction, obtained using a combined centrifugal sudden approximation and detailed-quantum-transition-state theory, illustrate the advantages of the technique in obtaining converged results with small basis sets. The localised basis functions should have many useful applications to reactive and non-reactive molecular collisional problems. © 1983. |
| first_indexed | 2024-03-07T02:18:15Z |
| format | Journal article |
| id | oxford-uuid:a3041e5d-adb1-48ef-8e9d-43db34d054ea |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:18:15Z |
| publishDate | 1983 |
| record_format | dspace |
| spelling | oxford-uuid:a3041e5d-adb1-48ef-8e9d-43db34d054ea2022-03-27T02:23:52ZNEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONSJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:a3041e5d-adb1-48ef-8e9d-43db34d054eaEnglishSymplectic Elements at Oxford1983Clary, DA new type of rotational basis function for use in quantum-mechanical calculations on atom-diatomic-molecule collisions is described. The method involves multiplying the conventional spherical harmonic basis set by a ???localisation factor??? constructed from exp(A cos θ) functions, where θ is the atom-diatom orientation angle. The approach is particularly appropriate for accelerating the basis set convergence of close-coupling calculations on systems with strongly anisotropic, collinearly dominated potential energy surfaces. All mathematical equations required to implement the new type of basis function are presented, and only minor modifications of existing close-coupling computer programs are needed. Calculations of reaction cross sections on the Cl + D2 reaction, obtained using a combined centrifugal sudden approximation and detailed-quantum-transition-state theory, illustrate the advantages of the technique in obtaining converged results with small basis sets. The localised basis functions should have many useful applications to reactive and non-reactive molecular collisional problems. © 1983. |
| spellingShingle | Clary, D NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS |
| title | NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS |
| title_full | NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS |
| title_fullStr | NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS |
| title_full_unstemmed | NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS |
| title_short | NEW TYPE OF ROTATIONAL BASIS FUNCTION FOR QUANTUM-MECHANICAL MOLECULAR COLLISION CALCULATIONS |
| title_sort | new type of rotational basis function for quantum mechanical molecular collision calculations |
| work_keys_str_mv | AT claryd newtypeofrotationalbasisfunctionforquantummechanicalmolecularcollisioncalculations |