edu.davidson.chm.waveFunction
Class HydrogenicWaveFunction

java.lang.Object
  edu.davidson.chm.waveFunction.WaveFunction
      edu.davidson.chm.waveFunction.HydrogenicWaveFunction

public class HydrogenicWaveFunction
extends WaveFunction

WaveFunction Class describes the Wave Function for a Hydrogen-Like Atom/Ion

The wave function parameters are

n (Principal Quantum Number)

l (Angular Momentum Quantum Number)

m (Magnetic Quantum Number)

Version:

2.0

Author:

David N. Blauch

Constructor Summary

HydrogenicWaveFunction()

HydrogenicWaveFunction(int _n, int _l, int _m)

Method Summary

double[]	getAngular(double theta, double phi) Returns the value of the angular component of the wave function for a given set of angles theta and phi.
int	getL() Returns the angular momentum quantum number
int	getM() Returns the magnetic quantum number
double	getMaxR(double _fraction) Returns an estimate of the maximum displacement at the point where psi*psi is the indicated fraction of the maximum value of psi*psi.
int	getN() Returns the principal quantum number
double	getRadial(double x) Returns the value of the radial component of the wave function for a given displacement x.
double[]	getValue(double x, double theta, double phi) Returns a two-dimensional array containing the real and imaginary components of the wave function at a normalized displacement x and angles theta and phi.
double[]	getValueXYZ(double _x, double _y, double _z) Returns the value of the wave function at the cartesian coordiantes
void	setNLM(int _n, int _l, int _m) Sets the quantum numbers

Methods inherited from class edu.davidson.chm.waveFunction.WaveFunction

getID, setID

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

HydrogenicWaveFunction

public HydrogenicWaveFunction()

HydrogenicWaveFunction

public HydrogenicWaveFunction(int _n,
                              int _l,
                              int _m)

Method Detail

getAngular

public double[] getAngular(double theta,
                           double phi)

Returns the value of the angular component of the wave function for a given set of angles theta and phi. The variable theta is the angle of the vector with the z axis. The variable phi is the angle of the vector in the x-y plane with the x axis.

Parameters:

theta - angle with the z axis [0,pi]

phi - angle in the x-y plane with the x axis [0,2*pi]

Returns:

a two-dimensional array containing the real and imaginary components of the wave function

getN

public int getN()

Returns the principal quantum number

getL

public int getL()

Returns the angular momentum quantum number

getM

public int getM()

Returns the magnetic quantum number

getMaxR

public double getMaxR(double _fraction)

Returns an estimate of the maximum displacement at the point where psi*psi is the indicated fraction of the maximum value of psi*psi.

Specified by:

getMaxR in class WaveFunction

Parameters:

_fraction - cut-off fraction

getRadial

public double getRadial(double x)

Returns the value of the radial component of the wave function for a given displacement x. The variable x is a normalized distance from the nucleus: x = Z r/a where Z is the nuclear charge, r is the distance from the nucleus in angstroms, and a is the Bohr radius (0.52917735 angstroms).

Parameters:

x - normalized distance from the nucleus

getValue

public double[] getValue(double x,
                         double theta,
                         double phi)

Returns a two-dimensional array containing the real and imaginary components of the wave function at a normalized displacement x and angles theta and phi. The variable theta is the angle of the vector with the z axis. The variable phi is the angle of the vector in the x-y plane with the x axis.

The variable x is a normalized distance from the nucleus: x = Z r/a where Z is the nuclear charge, r is the distance from the nucleus in angstroms, and a is the Bohr radius (0.52917735 angstroms).

Specified by:

getValue in class WaveFunction

Parameters:

x - normalized distance from the nucleus

theta - angle with the z axis [0,pi]

phi - angle in the x-y plane with the x axis [0,2*pi]

Returns:

a two-dimensional array containing the real and imaginary components of the wave function

getValueXYZ

public double[] getValueXYZ(double _x,
                            double _y,
                            double _z)

Returns the value of the wave function at the cartesian coordiantes

Specified by:

getValueXYZ in class WaveFunction

See Also:

getValue(double, double, double)

setNLM

public void setNLM(int _n,
                   int _l,
                   int _m)

Sets the quantum numbers

Parameters:

_n - principal quantum number (1, 2, 3, ...)

_l - angular momentum quantum number (0, 1, ..., n-1)

_m - magnetic quantum number (-l, -l+1, ..., l)