The any particle molecular orbital approach: A short review of the theory and applications

Reyes Andres; Moncada Felix; Charry Jorge

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The any particle molecular orbital approach: A short review of the theory and applications

机译：任何粒子分子轨道方法：对理论和应用的简短审查

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The any particle molecular orbital (APMO) approach extends regular electronic structure methods to study atomic and molecular systems in which electrons and other particles are treated simultaneously as quantum waves. A number of electronic structure methodologies have been extended under the APMO framework and applied to investigate nuclear quantum effects including isotope effects and nuclear delocalization and to calculate proton binding energies and affinities. In addition, APMO methodologies have been employed to analyze physical and chemical properties of atomic and molecular systems containing exotic subatomic particles.

机译：任何颗粒分子轨道（APMO）方法都延伸了常规电子结构方法，以研究其作为量子波同时处理电子和其他颗粒的原子和分子系统。在APMO框架下延长了许多电子结构方法，并应用于调查包括同位素效应和核临床化的核量子效应，并计算质子结合能和亲和力。此外，已经采用APMO方法来分析含有异国病变亚颗粒的原子和分子系统的物理和化学性质。

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来源
《International Journal of Quantum Chemistry》 |2019年第2期|共13页
作者
Reyes Andres; Moncada Felix; Charry Jorge;
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作者单位

Univ Nacl Colombia Dept Chem Bogota 111321 Colombia;

Univ Nacl Colombia Dept Chem Bogota 111321 Colombia;

Univ Nacl Colombia Dept Chem Bogota 111321 Colombia;

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原文格式 PDF
正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
isotope effects; multicomponent wavefunction; muonic atoms; nuclear quantum effects; positron binding energy;

机译：同位素效应;多组分挥发性;muonic原子;核量子效应;正电子结合能量;

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1. The any particle molecular orbital approach: A short review of the theory and applications [J] . Reyes Andres, Moncada Felix, Charry Jorge International Journal of Quantum Chemistry . 2019,第2期

机译：任何粒子分子轨道方法：对理论和应用的简短审查
2. Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory [J] . Minoru Hoshino, Hiromi Nakai The Journal of Chemical Physics . 2006,第19期

机译：消除核轨道加分子轨道理论中的平移和旋转运动：Moller-Plesset微扰理论的应用
3. Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Moller-Plesset perturbation theory [J] . Minoru Hoshino, Hiromi Nakai The Journal of Chemical Physics . 2006,第19期

机译：消除核轨道加分子轨道理论中的平移和旋转运动：Moller-Plesset微扰理论的应用
4. NEW molecular ab initio theory based on fragment orbitals: Application to two-photon absorbing molecules [C] . G. P. Das, A.T. Yeates, D. S. Dudis Conference on multiphoton absorption and nonlinear transmission processes: Materials, theory, and applications . 2003

机译：基于片段轨道的新分子AB Initio理论：应用于双光子吸收分子
5. Applications of semiempirical and ab initio molecular orbital theory to the molecular design of a new dental restorative material [D] . Harris, Charles David 2002

机译：半经验和从头算分子轨道理论在新型牙科修复材料分子设计中的应用
6. 11B NMR Chemical Shift Predictions viaDensity Functional Theory and Gauge-Including Atomic Orbital Approach:Applications to Structural Elucidations of Boron-Containing Molecules [O] . Peng Gao, Xingyong Wang, Zhenguo Huang, 2019

机译：通过11B NMR化学位移预测密度泛函理论和量规包括原子轨道方法：含硼分子在结构解析中的应用
7. Spin-orbit coupling within a two-component density functional theory approach: theory, implementation and first applications [O] . Gagliardi, Laura, Schimmelpfennig, Bernd, Maron, Laurent, 2001

机译：两组分密度泛函理论方法内的自旋轨道耦合：理论，实现和首次应用

The any particle molecular orbital approach: A short review of the theory and applications

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