Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH+ and BeH−

2013 ◽  
Vol 139 (10) ◽  
pp. 104309 ◽  
Author(s):  
Jacek Koput
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
State Potential

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

Potential energy functions for the ground state X3Σ-and excited state1Σ+of UO

2000 ◽  
Vol 98 (13) ◽  
pp. 875-878 ◽  
Author(s):  
H. Y. Wang ◽  
Z. H. Zhu ◽  
T. Gao ◽  
Y. B. Fu ◽  
X. L. Wang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

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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