Parameters for the Buckingham (exp-6) potential. More...

#include <short_range.h>

Public Attributes
double	A
	Repulsion parameter (energy units)

double	B
	Exponential decay parameter (1/length units)

double	C
	Dispersion parameter (energy * length^6 units)

Detailed Description

Parameters for the Buckingham (exp-6) potential.

The Buckingham potential provides a more realistic representation of repulsion: V(r) = A*exp(-B*r) - C/r^6

Parameters

A	Repulsion parameter (energy units). Typical values: 10^4-10^6 kcal/mol
B	Exponential decay parameter (1/length units). Typical values: 3-4 Å^-1
C	Dispersion parameter (energy * length^6 units). Typical values: 10^2-10^3 kcal·Å^6/mol

Common parameterizations:

Ar-Ar: A = 1.69×10^5 kcal/mol, B = 3.60 Å^-1, C = 99.5 kcal·Å^6/mol
O-O (water): A = 2.55×10^5 kcal/mol, B = 3.55 Å^-1, C = 396.0 kcal·Å^6/mol

Note: The Buckingham potential can become unphysical (negative, attractive) at very small distances due to the exponential term. Use with caution at r < σ/2.

References: