Ab initio study of hydrazinyl radical: Toward a DMBE potential energy surface

Poveda L.A.; Varandas A.J.C.

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Ab initio study of hydrazinyl radical: Toward a DMBE potential energy surface

机译：肼基自由基的从头算研究：向DMBE势能面

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A series of stationary structures of the hydrazinyl radical have been characterized by optimization at the CCSD(T)/cc-pVTZ level of theory. CCSD(T)/aug-cc-pVXZ single-point calculations have also been carried out at the optimized geometries with basis sets of different cardinal numbers (X = T, Q), which were used to obtain accurate energies via extrapolation to the complete basis set limit. A discussion on the analytical modeling of the potential energy surface of hydrazinyl is also presented.

机译：通过在理论上的CCSD（T）/ cc-pVTZ水平上进行优化，可以表征一系列肼基自由基的固定结构。 CCSD（T）/ aug-cc-pVXZ单点计算也已在具有不同基数（X = T，Q）的基数优化的几何体上进行，这些基数用于通过外推法获得完整的准确能量基本设置限制。还介绍了肼基势能表面的分析模型。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第43期|共7页
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Poveda L.A.; Varandas A.J.C.;
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1. Ab initio study of hydrazinyl radical: Toward a DMBE potential energy surface [J] . Poveda L.A., Varandas A.J.C. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第43期

机译：肼基自由基的从头算研究：向DMBE势能面
2. Ab initio theoretical studies fo potential energy surfaces in the photodissociation of the vinyl radical.I.A-tilde state dissociation [J] . Peng Zhang, Stephan Irle, Keiji Morokuma, The Journal of Chemical Physics . 2003,第13期

机译：从头开始对乙烯基自由基光解过程中的势能表面进行理论研究。
3. Ab initio theoretical studies fo potential energy surfaces in the photodissociation of the vinyl radical.I.A-tilde state dissociation [J] . Peng Zhang, Stephan Irle, Keiji Morokuma, The Journal of Chemical Physics . 2003,第13期

机译：从头开始对乙烯基自由基光解过程中的势能表面进行理论研究。
4. Computation of orbiting cross-sections from ab initio potential energy surfaces for recombination of atomic oxygen [C] . Chaithanya Kondur, Sharanya Subramaniam, Tzu-Jung Pan, AIAA SciTech forum and exposition . 2019

机译：从头计算势能表面的轨道截面以进行原子氧复合
5. Molecular dynamics studies on neural network ab initio potential energy surfaces. [D] . Le, Hung M. 2009

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6. Determination of effective potentials for the stretching of Cα ⋯ Cα virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine [O] . Adam K. Sieradzan, Harold A. Scheraga, Adam Liwo -1

机译：从N-甲基乙酰胺和N-乙酰吡咯烷的AB Initio能量表面粗粒子粗粒子粗粒子粗粒模拟中CανCα虚拟键的有效电位。
7. Ab Initio Study of C4H3 Potential Energy Surface and Reaction of Ground-State Carbon Atom with Propargyl Radical [O] . 2000

机译：C4H3势能面的从头算研究及基态碳原子与丙炔基自由基的反应

Ab initio study of hydrazinyl radical: Toward a DMBE potential energy surface

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