摘要: New methods are proposed to treat nonadiabatic chemical dynamics in realistic large molecular systems by using the Zhu−Nakamura (ZN) theory of curve-crossing problems. They include incorporation ZN formulas into Herman−Kluk type semiclassical wave packet propagation method and trajectory surface hopping (TSH) method, formulation transition state theory, its application electron transfer problem. Because nonadiabtic coupling is a vector multidimensional space, one-dimensional works all right. Even classically forbidden transitions can be correctly treated formulas. In case transfer, new formula that improve celebrated Marcus normal regime obtained so it work nicely intermediate strong electronic regimes. All these formulations mentioned above demonstrated well comparison with exact quantum mechanical numerical solutions a...
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