PCILO study of non-bonding interactions

1983 ◽  
Vol 48 (2) ◽  
pp. 358-363 ◽  
Author(s):  
Milan Remko ◽  
Vladimír Frecer
Keyword(s):  
Potential Energy ◽  
Lone Electron Pair ◽  
Electron Pair ◽  
Energy Partitioning ◽  
Point Of View ◽  
Potential Energy Curves ◽  
Pcilo Method

The PCILO method has been used for study of non-bonding interactions in the systems water-water and water-ethylene. The PCILO method is unable to account correctly for the intermolecular non-bonding interactions of the types lone electron pair - lone electron pair and lone electron pair-π bond. The potential energy curves, which should be strongly repulsive, are predicted as being attractive. The results obtained are discussed from the point of view of energy partitioning in terms of PCILO theory.

Potential energy curves of low-lying states of HNO

1979 ◽  
Vol 66 (3) ◽  
pp. 523-526 ◽  
Author(s):  
Okio Nomura ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves

Potential energy curves of B(3π0+) and Y(O+) states of IBr

1976 ◽  
Vol 9 (12) ◽  
pp. 2091-2096 ◽  
Author(s):  
B Couillaud ◽  
A Ducasse ◽  
L Garrido ◽  
F Joly
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves

AN INVESTIGATION ON SHAPE EVOLUTION OF Ti ISOTOPES WITH HARTREE–FOCK–BOGOLIUBOV THEORY

2012 ◽  
Vol 27 (28) ◽  
pp. 1250162 ◽  
Author(s):  
TUNCAY BAYRAM
Keyword(s):  
Potential Energy ◽  
Single Particle ◽  
Potential Energy Curves ◽  
Shape Evolution ◽  
Shape Transition ◽  
Hartree Fock ◽  
Bogoliubov Theory ◽  
Unstable Nuclei

Constrained Hartree–Fock–Bogoliubov theory with SLy4 and SLy5 Skyrme forces is used to investigate the shape transition between spherical and γ-unstable nuclei in 38–66 Ti . By examining potential energy curves and neutron single-particle levels of even–even Ti isotopes, 46,52,60 Ti are suggested as possible candidates of the nuclei with E(5) symmetry.

Computational notes on the theoretical study on the potential energy curves for X1Σ+, A1П and I1Σ− states of CO molecule

2008 ◽  
Vol 866 (1-3) ◽  
pp. 79-80 ◽  
Author(s):  
Guo-liang Xu ◽  
Wen-jing Lv ◽  
Yu-fang Liu ◽  
Zun-lue Zhu ◽  
Xian-zhou Zhang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Theoretical Study ◽  
Potential Energy Curves
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