Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH2+

2015 ◽  
Vol 142 (12) ◽  
pp. 124302 ◽  
Author(s):  
Y. Q. Li ◽  
P. Y. Zhang ◽  
K. L. Han
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
High Level

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

2013 ◽  
Vol 117 (32) ◽  
pp. 7502-7522 ◽  
Author(s):  
Roberto Marquardt ◽  
Kenneth Sagui ◽  
Jingjing Zheng ◽  
Walter Thiel ◽  
David Luckhaus ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Electronic Ground State ◽  
Analytical Potential ◽  
High Level ◽  
Electronic Ground

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

2018 ◽  
Vol 20 (45) ◽  
pp. 28425-28434 ◽  
Author(s):  
Benhui Yang ◽  
P. Zhang ◽  
C. Qu ◽  
P. C. Stancil ◽  
J. M. Bowman ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Method ◽  
Vibrational Dynamics ◽  
Close Coupling ◽  
High Level

A six-dimensional potential energy surface for the CS–H2 system was computed using high-level ab initio theory and fitted using a hybrid invariant polynomial method. Quantum close-coupling scattering calculations have been carried out for rovibrational quenching transitions of CS induced by H2.

Full-dimensional analytical ab initio potential energy surface of the ground state of HOI

2011 ◽  
Vol 135 (4) ◽  
pp. 044308 ◽  
Author(s):  
Antonio G. S. de Oliveira-Filho ◽  
Yuri A. Aoto ◽  
Fernando R. Ornellas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface

Global analytical ab initio ground-state potential energy surface for the C(1D)+H2 reactive system

2014 ◽  
Vol 140 (23) ◽  
pp. 234301 ◽  
Author(s):  
Chunfang Zhang ◽  
Mingkai Fu ◽  
Zhitao Shen ◽  
Haitao Ma ◽  
Wensheng Bian
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Reactive System ◽  
State Potential
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