V: Potential energy function for use with Numerov's procedure

In npetraco/che302r: Handy functions for CHEM 302, Physical Chemistry II

Potential energy function for use with Numerov's procedure

Description

Potential energy function

Usage

V(
  xax,
  potential.name,
  l = NULL,
  wonky.params = list(coef = c(1, 1, 1, 1, 1, 1), root = c(-2, -1, 0, 1, 2, 3)),
  nh3.params = c(k = 1, b = 12, c = 1)
)

Arguments

xax	The x-axis over which to find a solution to the Schrodinger equation with the requested potential
potential.name	Name of the potential energy function to insert into the Schrodinger equation. Choices are: "box", "harmonic", "anharmonic", "radial"
l	The l quantum number if the "radial" potential energy function is requested

Details

Potential energy functions for use with Numerov's procedure to solve Schrodinger equations implemented in this package. If Laguerre solutions are desired for orbital calculations, choose the "radial" potential energy function and specify an l quantum number.

Value

Values of the potential along the specified x-axis.

References

Quantum Chemistry by Ira Levine. Any edition.

Examples

# Potential energy function for particle in a box:
# Domain (x-axis):
dx    <- 0.01                            # Increment on x-axis
x.min <- (0)                             # Start of x-axis. Well into (left) classically forbidden region
x.max <- 1.5                             # End of x-axis. Well into the (right) classically forbidden region
x     <- seq(from=x.min,to=x.max,by=dx)  # x-axis

potential<-"box"
plot(x,V(x,potential))

# Potential energy function for anharmonic oscillator:
#Domain (x-axis):
dx    <- 0.01
x.min <- (-0.8)
x.max <- 5
x     <- seq(from=x.min,to=x.max,by=dx)
plot(x,V(x,"anharmonic"))

npetraco/che302r documentation built on April 17, 2025, 10:34 p.m.