Abstract
A previous study proposed the fourfold way and systematic procedures for calculating global diabatic potential energy surfaces. As a continuation, an attempt was made to improve the fourfold way algorithm so that, while adhering to key elements introduced in previous work, it is applicable to more general and complex systems. A major strength of the resultant method is that it allows to obtain path-independent diabatic states even for chemical reactions by allowing smooth deformation of the diabatic molecular orbitals as the system moves from one arrangement to another.
Original language | English (US) |
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Pages (from-to) | 6816-6829 |
Number of pages | 14 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 15 |
DOIs | |
State | Published - Apr 15 2003 |