To basis of the phenomenological method of atom-atom potentials

Gribov LA

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To basis of the phenomenological method of atom-atom potentials

机译：以原子-原子势的现象学方法为基础

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摘要

The so-called method of atom-atom potentials widely applied for solving the problems on spatial structure of complex molecular systems and molecular crystals is believed to have no quantum-mechanical basis. This view is demonstrated to be erroneous and that due regard is formed naturally, if one turns to matrix description of quantum problems and analyzes the physical meaning of corresponding matrix elements.

机译：人们认为，广泛用于解决复杂分子系统和分子晶体的空间结构问题的所谓原子-原子电势方法没有量子力学基础。如果人们转向量子问题的矩阵描述并分析相应矩阵元素的物理意义，那么这种观点就被证明是错误的，并且自然会形成应有的考虑。

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《Journal of structural chemistry》 |2005年第2期|共3页
作者
Gribov LA;
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正文语种 eng
中图分类结构化学;
关键词
atom-atom potentials; matrix quantum mechanics; matrix elements;

机译：原子-原子电势;矩阵量子力学;矩阵元素;

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专利

1. To basis of the phenomenological method of atom-atom potentials [J] . Gribov LA Journal of structural chemistry . 2005,第2期

机译：以原子-原子势的现象学方法为基础
2. The method of introducing correaction factors into aprameters of atom-atom potentials of intermolecular interaction used for calculation of thermodynamic characteristics of adsorption [J] . A.K.Buryak Russian Chemical Bulletin . 2000,第4期

机译：在分子间相互作用的原子-原子势能参数中引入校正因子的方法，用于计算吸附的热力学特性
3. Structure of a Metastable Phase of Piracetam From X-ray Powder Diffraction Using the Atom-Atom Potential Method [J] . D. Louer, M. Louer, V. A. Dzyabchenko, Acta Crystallographica, Section B. Structural Science . 1995,第2期

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4. Self atom-atom empirical potentials for the static and dynamic simulation of condensed phases [C] . A.Gavezzotti, G.Filippini NATO advanced study institute on advances in the computer simulations of liquid crystals . 2000

机译：凝聚阶段静态和动态模拟的自体原子 - 原子的经验潜力
5. On the perceptual basis of semantic memory: Representation, process, and attentional control revealed by behavior and event-related brain potentials [D] . Taylor, Jason R. 2005

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6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

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To basis of the phenomenological method of atom-atom potentials

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