Dissociating N<sub>2</sub>: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

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Dissociating N₂: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

机译：解离N _{2 ：基态和激发态势能面的多参考耦合聚类研究}

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来源
《Molecular Physics 》 |2009年第2期| p.143-155| 共13页
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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
原文格式 PDF
正文语种 eng
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关键词
coupled cluster; multi-reference; state selective; electronic structure; MRCC;

机译：耦合簇多参考状态选择性电子结构MRCC;

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专利

1. Dissociating N-2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states [J] . Engels-Putzka A, Hanrath M Molecular physics . 2009 ,第2期

机译：解离N-2：对基态和激发态势能面的多参考耦合聚类研究
2. Multi-reference coupled-cluster study of the potential energy surfaceof the hydrogen fluoride dissociation including excited states [J] . Anna Engels-Putzka, Michael Hanrath Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 2009 ,第1a3期

机译：多参量耦合簇研究含激发态的氟化氢离解的势能面
3. A multi-reference coupled-cluster study on the potential energy surface of N2 including ground and excited states: spin projections and wavefunction overlaps [J] . Michael Hanrath, Anna Engels-Putzka Theoretical chemistry accounts . 2009 ,第3a4期

机译：N2的势能面的多参考耦合簇研究，包括基态和激发态：自旋投影和波函数重叠
4. Hel2 Van der Waals Complex: Ab initio Ground and Electronic Excited Potential Surfaces for Studying Dynamics [C] . Rita Prosmiti, Alvaro Valdes, Leonor Garcia-Gutierrez, Computational methods in science and engineering: advances in computational science . 2008

机译：Hel2 Van der Waals复合体：用于研究动力学的从头算地面和电子激发势面
5. Developments in coupled-cluster theory gradients and potential energy surfaces. [D] . Taube, Andrew G. 2008

机译：耦合集群理论梯度和势能面的发展。
6. A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming [O] . Xiaohong Wang, Paul L. Houston, Joel M. Bowman -1

机译：H2CO的新（多参考配置相互作用）势能面和漫游的初步研究
7. Dissociating N₂: A multi-reference coupled-cluster study on the potential energy surfaces of ground and excited states [O] . Engels-Putzka, Anna, Hanrath, Michael 2009

机译：解离N _{2 ：基态和激发态势能面的多参考耦合簇研究}

Dissociating N2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

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Dissociating N₂: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states