scholarly journals Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H2(X1Σ+g) → LiH(X1Σ+) + H reaction

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Di He ◽  
Jiuchuang Yuan ◽  
Huixing Li ◽  
Maodu Chen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamical ◽  
Energy Surfaces

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

2016 ◽  
Vol 45 (13) ◽  
pp. 3621-3640 ◽  
Author(s):  
Bin Jiang ◽  
Minghui Yang ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Transition Metal ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Metal Surfaces ◽  
Dissociative Chemisorption ◽  
Quantum Dynamical ◽  
Transition Metal Surfaces ◽  
Energy Surfaces

Recent advances in quantum dynamical characterization of polyatomic dissociative chemisorption on accurate global potential energy surfaces are critically reviewed.

scholarly journals Quantum dynamical study of the O(D1)+HCl reaction employing three electronic state potential energy surfaces

2008 ◽  
Vol 128 (1) ◽  
pp. 014308 ◽  
Author(s):  
Huan Yang ◽  
Ke-Li Han ◽  
Shinkoh Nanbu ◽  
Hiroki Nakamura ◽  
Gabriel G. Balint-Kurti ◽  
...  
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Potential Energy Surfaces ◽  
Dynamical Study ◽  
Quantum Dynamical ◽  
State Potential ◽  
Energy Surfaces

scholarly journals Photodesorption of water from rutile(110): ab initio calculation of five-dimensional potential energy surfaces of ground and excited electronic states and wave packet studies

2015 ◽  
Vol 17 (1) ◽  
pp. 268-275 ◽  
Author(s):  
Jan Mitschker ◽  
Thorsten Klüner
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Quantum Dynamical ◽  
Energy Surfaces

Based on five-dimensional potential energy surfaces for ground and excited states, quantum dynamical studies on the water–rutile system are performed.

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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