Ab initio calculation for potential energy surfaces relevant to the microscopic reaction pathways for Mg(3s3p1P1)+H2→MgH(2Σ+)+H

1998 ◽  
Vol 108 (4) ◽  
pp. 1475-1484 ◽  
Author(s):  
Yaw-Ren Ou ◽  
Dean-Kuo Liu ◽  
King-Chuen Lin
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Reaction Pathways ◽  
Microscopic Reaction ◽  
Energy Surfaces

Ab initio calculation of potential energy surfaces and spectroscopic properties of H2S and H3S+

1986 ◽  
Vol 85 (9) ◽  
pp. 5107-5116 ◽  
Author(s):  
P. Botschwina ◽  
A. Zilch ◽  
H.‐J. Werner ◽  
P. Rosmus ◽  
E.‐A. Reinsch
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Spectroscopic Properties ◽  
Energy Surfaces

Photodissociation dynamics of HNF. I. Ab initio calculation of global potential energy surfaces, vibrational energies, and wave functions

1998 ◽  
Vol 109 (17) ◽  
pp. 7137-7146
Author(s):  
Wei-Hai Fang ◽  
Sigrid Peyerimhoff ◽  
Christian Beck ◽  
Heiner Flöthmann ◽  
Reinhard Schinke ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Wave Functions ◽  
Vibrational Energies ◽  
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.

Ab initio calculation and quasi-classical dynamics study of the two lowest potential energy surfaces of the O(1D)+HBr system*

2001 ◽  
Vol 86 (1) ◽  
pp. 79-89 ◽  
Author(s):  
María Luz Hernández ◽  
José María Alvariño ◽  
Antonio Laganà ◽  
Marzio Rosi ◽  
Antonio Sgamellotti
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Classical Dynamics ◽  
Energy Surfaces
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