On the First Plait in van der Waals's Free Energy Surface for Mixtures of Two Substances
نویسندگان
چکیده
منابع مشابه
Two-step evaluation of binding energy and potential energy surface of van der Waals complexes
Evaluation of intermolecular distance and binding energy (BE) of van der Waals complex/cluster at ab initio level of theory is computationally demanding when many monomers are involved. Starting from MP2 energy, we reached a two-step evaluation method of BE of van der Waals complex/cluster through reasonable approximations; BE = BE(HF) + sum Mi> Mj{BE (Mi- Mj)(MP2 or MP2.5) - BE(Mi-Mj)(HF)} whe...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry
سال: 1901
ISSN: 0092-7325,1541-5740
DOI: 10.1021/j150034a001