An accurate multireference configuration interaction calculation of the potential energy surface for the F+H2→HF+H reaction

1996 ◽  
Vol 104 (17) ◽  
pp. 6515-6530 ◽  
Author(s):  
Klaus Stark ◽  
Hans‐Joachim Werner
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Configuration Interaction ◽  
Energy Surface

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction

2018 ◽  
Vol 20 (2) ◽  
pp. 1039-1050 ◽  
Author(s):  
Wentao Li ◽  
Jiuchuang Yuan ◽  
Meiling Yuan ◽  
Yong Zhang ◽  
Minghai Yao ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Configuration Interaction ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Basis Sets ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Network Method

A new global potential energy surface of the O+ + H2 system was constructed with neural network method, using about 63000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets.

scholarly journals Full-Dimensional Ab Initio Potential Energy Surface and Vibrational Energy Levels of Li2H

Molecules ◽  
2018 ◽  
Vol 24 (1) ◽  
pp. 26
Author(s):  
Michiko Ahn Furudate ◽  
Denis Hagebaum-Reignier ◽  
Gwang-Hi Jeung
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Energy Surface ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational States ◽  
Configuration Interaction Method ◽  
Vibrational Energy Levels

We built a full-dimensional analytical potential energy surface of the ground electronic state of Li2H from ca. 20,000 ab initio multi-reference configuration interaction calculations, including core–valence correlation effects. The surface is flexible enough to accurately describe the three dissociation channels: Li (2s 2S) + LiH (1Σ+), Li2 (1Σg+) + H (1s 2S) and 2Li (2s 2S) + H (1s 2S). Using a local fit of this surface, we calculated pure (J = 0) vibrational states of Li2H up to the barrier to linearity (ca. 3400 cm−1 above the global minimum) using a vibrational self-consistent field/virtual state configuration interaction method. We found 18 vibrational states below this barrier, with a maximum of 6 quanta in the bending mode, which indicates that Li2H could be spectroscopically observable. Moreover, we show that some of these vibrational states are highly correlated already ca. 1000 cm−1 below the height of the barrier. We hope these calculations can help the assignment of experimental spectra. In addition, the first low-lying excited states of each B1, B2 and A2 symmetry of Li2H were characterized.

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl

2009 ◽  
Vol 130 (17) ◽  
pp. 174301 ◽  
Author(s):  
Amit R. Sharma ◽  
Bastiaan J. Braams ◽  
Stuart Carter ◽  
Benjamin C. Shepler ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Configuration Interaction ◽  
Energy Surface ◽  
Configuration Interaction Calculations
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