A comparison of simple potential energy functions

1974 ◽  
Vol 26 (1) ◽  
pp. 108-110 ◽  
Author(s):  
A.N. Dufty ◽  
G.P. Matthews ◽  
E.B. Smith
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simple Potential

Conjugated Compounds. II. Simple Potential Energy Functions, Absorption Spectra, and Ionization in Linear Polyenes

1950 ◽  
Vol 3 (1) ◽  
pp. 109 ◽  
Author(s):  
NS Bayliss
Keyword(s):  
Potential Energy ◽  
Absorption Bands ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Long Wavelength ◽  
Linear Polyenes ◽  
Wavelength Absorption ◽  
Two Parameters ◽  
Simple Potential ◽  
Conjugated Compounds

The π-electrons of a linear conjugated system are considered in terms of two simple models for the potential energy, (A) a rectangular well and (B) a " cosine-squared " well. In each case it is possible to account quantitatively for the positions of long wavelength absorption bands, their intensities, and the ionization energies in ethylene, butadiene, hexatriene, and octatetraene with the use of two parameters, the breadth and depth of the well. By comparing the models with actual periodic potential energies calculated along the long axes of polyene molecules, it is shown that an effective nuclear charge of carbon of Z?≈1 is appropriate for the models under consideration. The assumptions involved in the application of simple one-dimensional potential energy functions to linear conjugated systems are considered in detail.

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 Reconstructing potential energy functions from simulated force-induced unbinding processes

1997 ◽  
Vol 73 (3) ◽  
pp. 1281-1287 ◽  
Author(s):  
M. Balsera ◽  
S. Stepaniants ◽  
S. Izrailev ◽  
Y. Oono ◽  
K. Schulten
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simulated Force

Relationships Among Potential-Energy Functions

2004 ◽  
Vol 36 (2) ◽  
pp. 161-165 ◽  
Author(s):  
Francisco M. Fernández ◽  
Eduardo A. Castro
Keyword(s):  
Potential Energy ◽  
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.

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