Ab initio calculations of the ground-state potential energy surface for the C?F bond decomposition inn-fluoropropane within the method for approximation of the frozen molecular fragment

1992 ◽  
Vol 42 (4) ◽  
pp. 917-928 ◽  
Author(s):  
S. Roszak ◽  
Joyce J. Kaufman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
Molecular Fragment ◽  
State Potential

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

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

Global ab initio ground-state potential energy surface of N4

2013 ◽  
Vol 139 (4) ◽  
pp. 044309 ◽  
Author(s):  
Yuliya Paukku ◽  
Ke R. Yang ◽  
Zoltan Varga ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
State Potential

Ab initio studies of the ground-state potential energy surface of formamide

1988 ◽  
Vol 9 (6) ◽  
pp. 600-603 ◽  
Author(s):  
Gregory M. Wright ◽  
Richard J. Simmonds ◽  
David E. Parry
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Ground State ◽  
Energy Surface ◽  
State Potential

An analytical six‐dimensional potential energy surface for (HF)2 from ab initio calculations

1988 ◽  
Vol 89 (5) ◽  
pp. 3002-3007 ◽  
Author(s):  
P. R. Bunker ◽  
Manfred Kofranek ◽  
Hans Lischka ◽  
Alfred Karpfen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Energy Surface
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