edu.davidson.chm.waveFunction
Class HydrogenicWaveFunction

java.lang.Object
  extended by edu.davidson.chm.waveFunction.WaveFunction
      extended by 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)