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Title: | Existence of strictly diabatic basis sets for the two-state problem | Authors: | Kryachko, Eugene S. Varandas, António J. C. |
Issue Date: | 2002 | Citation: | International Journal of Quantum Chemistry. 89:4 (2002) 255-259 | Abstract: | Some new properties of the nonadiabatic coupling elements are derived, in particular the orthogonality and gauge invariance of their longitudinal and transverse components. A method for constructing a strictly diabatic basis set that makes both the transverse and longitudinal components of the nonadiabatic coupling elements of the two-state problem vanish identically and is based on introducing overlap between the electronic states in the vicinity of the crossing seam is proposed. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 | URI: | https://hdl.handle.net/10316/8299 | DOI: | 10.1002/qua.10297 | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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