Advanced Potential Energy Surfaces for Condensed Phase Simulation
نویسندگان
چکیده
منابع مشابه
Advanced potential energy surfaces for condensed phase simulation.
Computational modeling at the atomistic and mesoscopic levels has undergone dramatic development in the past 10 years to meet the challenge of adequately accounting for the many-body nature of intermolecular interactions. At the heart of this challenge is the ability to identify the strengths and specific limitations of pairwise-additive interactions, to improve classical models to explicitly a...
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Advanced potential energy surfaces are defined as theoretical models that explicitly include many-body effects that transcend the standard fixed-charge, pairwise-additive paradigm typically used in molecular simulation. However, several factors relating to their software implementation have precluded their widespread use in condensed-phase simulations: the computational cost of the theoretical ...
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متن کاملPotential Energy Surfaces
Adiabatic representation Representation in which the electronic wave functions are calculated for fixed (i.e., nonmoving) nuclei. Avoided intersection Case in which two potential energy surfaces come together but do not intersect. Conical intersection Case in which two potential energy surfaces intersect such that their separation decreases to zero linearly in the relevant nuclear coordinates. ...
متن کاملCoupled quasidiabatic potential energy surfaces for LiFH
We present high-level ab initio calculations for the global adiabatic potential energy surfaces of the ground state (X̃ A8) and several excited states ~Ã A8, B̃ A9, C̃ A8, D̃ A8, and Ẽ A9! of LiFH, including the valleys leading to Li1HF and LiF1H. The ab initio calculations were carried out using the multireference singles and doubles configuration interaction method with 99 reference configuration...
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ژورنال
عنوان ژورنال: Annual Review of Physical Chemistry
سال: 2014
ISSN: 0066-426X,1545-1593
DOI: 10.1146/annurev-physchem-040412-110040