scholarly journals Molecular properties and potential energy surfaces of the cyanides of the groups 1 and 11 metal atoms

2007 ◽  
Vol 126 (24) ◽  
pp. 244313 ◽  
Author(s):  
Dong-ki Lee ◽  
Ivan S. Lim ◽  
Yoon Sup Lee ◽  
Denis Hagebaum-Reignier ◽  
Gwang-Hi Jeung
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Properties ◽  
Metal Atoms ◽  
Energy Surfaces

Potential energy surfaces of adsorption and migration of transition metal atoms on nanoporus materials: The case of nanoporus bigraphene and G-C3N4

2021 ◽  
Vol 540 ◽  
pp. 148223
Author(s):  
Iuliia Melchakova ◽  
Kristina M. Nikolaeva ◽  
Evgenia A. Kovaleva ◽  
Felix N. Tomilin ◽  
Sergey G. Ovchinnikov ◽  
...  
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
And Migration ◽  
Energy Surfaces

DFT Study of the Spin-Forbidden Reaction of N2O with CO Catalysed by Y+ Ions

2017 ◽  
Vol 42 (1) ◽  
pp. 1-7
Author(s):  
Yongchun Tong ◽  
Qingyun Wang ◽  
Xinjian Xu ◽  
Yongcheng Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Basis Sets ◽  
Intrinsic Reaction Coordinate ◽  
Effective Core Potential ◽  
Triplet Energy ◽  
Core Potential ◽  
Metal Atoms ◽  
Cyclic Reaction ◽  
Energy Surfaces

The mechanism of the cyclic reaction N2O(X1Σ+) + CO(1Σ+) → N2(X1Σg+) + CO2(1Σg+) catalysed by Y+ ions has been investigated on both singlet and triplet potential energy surfaces. The reactions were investigated by means of the relativistic effective core potential together with the Stuttgart basis sets on Y and the UB3LYP/6-311G** level of theory on non-metal atoms. The crossings involved between the singlet and triplet energy surfaces have been investigated by means of the intrinsic reaction coordinate approach used by Yoshizawa et al. Furthermore, both steps of the reaction are exothermic and the overall reaction is exothermic by 361.12 kJ mol−1.

Accurate global adiabatic potential energy surfaces for three low-lying electronic states of AlH2 free radicals

2020 ◽  
Vol 22 (45) ◽  
pp. 26544-26551
Author(s):  
Shijie Chai ◽  
Hainan Wang ◽  
Yanling Lü ◽  
Qiang Guo ◽  
Yongqing Li
Keyword(s):  
Free Radicals ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Molecular Properties ◽  
Adiabatic Potential ◽  
Dynamical Characteristics ◽  
Significant Potential ◽  
Energy Surfaces ◽  
First Time

In order to obtain the all-round molecular properties of AlH2 system and the dynamical characteristics of Al + H2 (v = 0, j = 0) → H + AlH reaction, three significant potential energy surfaces of AlH2 (X2A1, 2B1 and 2B2) are constructed for the first time.

Proton Transfer to Organometallic Hydrides via Unconventional Hydrogen Bonding: Problems and Perspectives

2003 ◽  
Vol 217 (12) ◽  
pp. 1525-1538 ◽  
Author(s):  
N. V. Belkova ◽  
E. I. Gutsul ◽  
E. S. Shubina ◽  
L. M. Epstein
Keyword(s):  
Hydrogen Bonding ◽  
Potential Energy ◽  
Proton Transfer ◽  
Potential Energy Surfaces ◽  
Theoretical Studies ◽  
Energy Profiles ◽  
Metal Atoms ◽  
Energy Surfaces ◽  
Theoretical Results ◽  
Hydride Ligands

AbstractThis review summarizes the spectral and theoretical results concerning different ways of proton transfer through hydrogen bonds (HB) to metal atoms (XH···M) and hydride ligands (XH···HM) leading to classical and nonclassical cationic hydrides. The spectral (NMR, IR, UV-Vis in the temperature range 190–290K) and theoretical studies of the structural and energetic characteristics of HB intermediates and proton transfer allow the representation of the experimental energy profiles. The problems concerning the influence of different factors on the processes and potential energy surfaces requiring active investigations in this new area are discussed

Sign in / Sign up

Export Citation Format

Share Document