scholarly journals Comment on “Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands” [J. Chem. Phys. 140, 094301 (2014)]

2016 ◽  
Vol 145 (14) ◽  
pp. 147101 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Ab Initio ◽  
Chem Phys ◽  
Halogen Atoms ◽  
Cyanide Ligands ◽  
High Level

Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands

2014 ◽  
Vol 140 (9) ◽  
pp. 094301 ◽  
Author(s):  
Bing Yin ◽  
Teng Li ◽  
Jin-Feng Li ◽  
Yang Yu ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Halogen Atoms ◽  
Cyanide Ligands ◽  
High Level

Comment on “Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338

2016 ◽  
Vol 18 (22) ◽  
pp. 15456-15457 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Green Function ◽  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
Chem Phys ◽  
Coupled Cluster ◽  
High Level ◽  
Outer Valence ◽  
Phys Chem Chem Phys

The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides.

Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study

2015 ◽  
Vol 17 (31) ◽  
pp. 20338-20346 ◽  
Author(s):  
Miao-Miao Li ◽  
Jin-Feng Li ◽  
Hongcun Bai ◽  
Yin-Yin Sun ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
High Level

Polynuclear superhalogens are more effective in regulating the electronic properties of organic molecules based on a high-level ab initio study.

Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19104-19114 ◽  
Author(s):  
Lin-Yu Wu ◽  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Lan Luo ◽  
Yong-Cheng Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Ab Initio ◽  
Noble Gas ◽  
High Level ◽  
Ab Initio And Dft

A series of complexes (HNgMX3), formed from superhalogen MX3 (M = Be–Ca and X = F–Br) noble gas (Ar–Rn) and the hydrogen atom, were investigated via combined high-level ab initio and DFT calculations.

Why do higher VDEs of superhalogen not ensure improved stabilities of the noble gas hydrides promoted by them? A high-level ab initio case study

2018 ◽  
Vol 149 (6) ◽  
pp. 064301 ◽  
Author(s):  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Xu-Ting Chai ◽  
Fu-Qiang Zhou ◽  
Chao-Chao Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Noble Gas ◽  
High Level
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