Quantized non-adiabatic coupling terms to ensure diabatic potentials
A way to derive rigorous diabatic potentials from non-adiabatic coupling terms (NACTs) was suggested some time ago [M. Baer, Chem. Phys. Lett. 35 (1975) 112]. This approach could be applied only for cases when the NACTs are regular throughout configuration space. In this work a criterion is establis...
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| Format: | article |
| Language: | eng |
| Published: |
2000
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| Online Access: | http://hdl.handle.net/10316/5248 |
| Country: | Portugal |
| Oai: | oai:estudogeral.sib.uc.pt:10316/5248 |
| Summary: | A way to derive rigorous diabatic potentials from non-adiabatic coupling terms (NACTs) was suggested some time ago [M. Baer, Chem. Phys. Lett. 35 (1975) 112]. This approach could be applied only for cases when the NACTs are regular throughout configuration space. In this work a criterion is established to be fulfilled by NACTs which yields continuous and uniquely diabatic potentials defined throughout configuration space. It is found that this requirement leads to a kind of [`]quantization' with regard to the non-regular NACTs. A two-state model and a three-state model were considered as examples. |
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