gov.nist.microanalysis.EPQLibrary
Class AtomicShell

java.lang.Object
  gov.nist.microanalysis.EPQLibrary.AtomicShell

All Implemented Interfaces:

java.lang.Cloneable, java.lang.Comparable

public final class AtomicShell
extends java.lang.Object
implements java.lang.Comparable, java.lang.Cloneable

A class containing methods that relate to atomic shells.

Copyright: Pursuant to title 17 Section 105 of the United States Code this software is not subject to copyright protection and is in the public domain

Company: National Institute of Standards and Technology

Version:

1.0

Author:

Nicholas W. M. Ritchie

Field Summary

static int	Continuum
static int	K
static int	KFamily
static int	Last
static int	LastFamily
static int	LFamily
static int	LI
static int	LII
static int	LIII
static int	MFamily
static int	MI
static int	MII
static int	MIII
static int	MIV
static int	MV
static int	NFamily
static int	NI
static int	NII
static int	NIII
static int	NIV
static int	NoFamily
static int	NoShell
static int	NV
static int	NVI
static int	NVII
static int	OFamily
static int	OI
static int	OII
static int	OIII
static int	OIV
static int	OIX
static int	OV
static int	OVI
static int	OVII
static int	OVIII
static int	PI
static int	PII
static int	PIII
static int	PIV
static int	PIX
static int	PV
static int	PVI
static int	PVII
static int	PVIII
static int	PX
static int	PXI
static int	QI
static int	QII
static int	QIII
static int	QIV
static int	QIX
static int	QV
static int	QVI
static int	QVII
static int	QVIII
static int	QX
static int	QXI
static int	QXII
static int	QXIII

Constructor Summary

AtomicShell(Element el, int shell)
AtomicShell - Constructs an AtomicShell object from a atomic number and a shell.

Method Summary

java.lang.Object	clone()
int	compareTo(java.lang.Object obj)
static boolean	electricDipolePermitted(int shell1, int shell2) electricDipolePermitted - Are transitions from the shell represented by the enumerated constant sh1 to the shell sh2 permitted by the electric dipole selection rules?
static boolean	electricQuadrupolePermitted(int shell1, int shell2)
boolean	equals(java.lang.Object obj)
boolean	exists() exists - Does the atomic shell represented by this AtomicShell object reflect an existing atomic shell (as evidenced by a non-zero edge energy.)
static boolean	exists(Element elm, int shell) exists - Does the shell exist for this element (as evidenced by a non-zero edge energy.)
java.lang.String	getAtomicName() getAtomicName - get the atomic physics standard name for this shell.
static java.lang.String	getAtomicName(int shell) getAtomicName - get the atomic physics standard name for this shell.
int	getCapacity() getCapacity - Returns the number of electrons that can populate this shell.
static int	getCapacity(int shell) getCapacity - Returns the maximum number of electrons that can populate the specified shell.
double	getEdgeEnergy() getEdgeEnergy - Returns the edge energy for this AtomicShell (Uses EdgeEnergy.Default)
static double	getEdgeEnergy(Element el, int shell) getEdgeEnergy - Returns the edge energy for the specified atom and shell.
Element	getElement() getElement - Returns the element in which this shell is located.
double	getEnergy_eV() getEnergy - Get the energy required to liberate an electron from this atomic shell.
double	getEnergy() getEnergy - Get the energy required to liberate an electron from this atomic shell.
int	getFamily() getFamily - Returns the family into which this AtomicShell falls (KFamily, LFamily,..,OFamily).
static int	getFamily(int shell) getFamily - Returns the family into which the specified shell falls (KFamily, LFamily,..,OFamily).
static java.lang.String	getFamilyName(int family) getFamilyName - Returns a string containing the name of the line family.
static int	getFirstInFamily(int family) getFirstInFamily - Returns the integer constant representing the first shell in the specified family.
int	getGroundStateOccupancy() getGroundStateOccupancy - Returns the number of electrons the atomic shell represented by the this object for a ground-state atom.
java.lang.String	getIUPACName() getIUPACName - Get the IUPAC standard name for this shell.
static java.lang.String	getIUPACName(int shell) getIUPACName - Get the IUPAC standard name for this shell.
static int	getLastInFamily(int family) getLastInFamily - Returns the integer constant representing the last shell in the specified family.
int	getOrbitalAngularMomentum() getAngularMomentum - Returns the angular momentum quantum number (typically denoted L) associated with this shell.
int	getOrbitalAngularMomentum(int shell) getAngularMomentum - Returns the angular momentum quantum number (typically denoted L) associated with the argument shell.
int	getPrincipalQuantumNumber() getPrincipalQuantumNumber - Returns the principal quantum number associated with this shell.
static int	getPrincipalQuantumNumber(int shell) getPrincipalQuantumNumber - Gets the principle atomic number (typically denoted N) associated with this shell.
int	getShell() getShell - Get the shell index associated with this shell.
java.lang.String	getSiegbahnName() getSiegbahnName - get the Siegban style name for this shell.
static java.lang.String	getSiegbahnName(int shell) getSiegbahnName - get the Siegban style name for this shell.
double	getTotalAngularMomentum() getTotalAngularMomentum - Returns the total angular momentum (typically denoted J) associated with this shell.
static double	getTotalAngularMomentum(int shell) getTotalAngularMomentum - Returns the total angular momentum (typically denoted J) associated with the argument shell.
int	hashCode()
static boolean	isLineFamily(int f) isLineFamily - Does this integer represent one of the line familys - KFamily through OFamily.
static boolean	isValid(int shell) isValid - Does shell represent a valid integer value for a shell?
static int	parseFamilyName(java.lang.String str) parseFamilyName - The inverse of getFamilyName.
static int	parseIUPACName(java.lang.String str) parseIUPACName - The inverse to getIUPACName
static int	parseSiegahnName(java.lang.String str) parseSiegahnName - Serves as the inverse of getSiegbahnName(shell).
static AtomicShell	parseString(java.lang.String str) parseString - The inverse of AtomicShell.toString().
java.lang.String	toString()

Methods inherited from class java.lang.Object

finalize, getClass, notify, notifyAll, wait, wait, wait

Field Detail

K

public static final int K

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Constant Field Values

LI

public static final int LI

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LII

public static final int LII

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LIII

public static final int LIII

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MI

public static final int MI

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MII

public static final int MII

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MIII

public static final int MIII

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MIV

public static final int MIV

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MV

public static final int MV

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NI

public static final int NI

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NII

public static final int NII

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NIII

public static final int NIII

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NIV

public static final int NIV

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NV

public static final int NV

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NVI

public static final int NVI

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NVII

public static final int NVII

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OI

public static final int OI

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OII

public static final int OII

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OIII

public static final int OIII

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OIV

public static final int OIV

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OV

public static final int OV

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OVI

public static final int OVI

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OVII

public static final int OVII

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OVIII

public static final int OVIII

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OIX

public static final int OIX

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PI

public static final int PI

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PII

public static final int PII

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PIII

public static final int PIII

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PIV

public static final int PIV

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PV

public static final int PV

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PVI

public static final int PVI

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PVII

public static final int PVII

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PVIII

public static final int PVIII

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PIX

public static final int PIX

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PX

public static final int PX

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PXI

public static final int PXI

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QI

public static final int QI

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QII

public static final int QII

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QIII

public static final int QIII

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QIV

public static final int QIV

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QV

public static final int QV

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QVI

public static final int QVI

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QVII

public static final int QVII

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QVIII

public static final int QVIII

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QIX

public static final int QIX

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QX

public static final int QX

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QXI

public static final int QXI

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QXII

public static final int QXII

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QXIII

public static final int QXIII

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Last

public static final int Last

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Continuum

public static final int Continuum

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NoShell

public static final int NoShell

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NoFamily

public static final int NoFamily

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KFamily

public static final int KFamily

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LFamily

public static final int LFamily

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MFamily

public static final int MFamily

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NFamily

public static final int NFamily

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OFamily

public static final int OFamily

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LastFamily

public static final int LastFamily

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Constructor Detail

AtomicShell

public AtomicShell(Element el,
                   int shell)

AtomicShell - Constructs an AtomicShell object from a atomic number and a shell.

Parameters:

el - Element

shell - int

Method Detail

getGroundStateOccupancy

public int getGroundStateOccupancy()

getGroundStateOccupancy - Returns the number of electrons the atomic shell represented by the this object for a ground-state atom. The implementation is based on a tabulated schedule of shell occupancies by principal (N) and angular momentum (l) quantum numbers. Within each unique N,l state, the electrons are distributed according according to edge energy - more tightly bound before less tightly bound. So LI before LII before LIII, MI before MII before... MV etc.

Returns:

int

isLineFamily

public static boolean isLineFamily(int f)

isLineFamily - Does this integer represent one of the line familys - KFamily through OFamily.

Parameters:

f - int

Returns:

boolean

getAtomicName

public static java.lang.String getAtomicName(int shell)

getAtomicName - get the atomic physics standard name for this shell.

Parameters:

shell - int

Returns:

String

getAtomicName

public java.lang.String getAtomicName()

getAtomicName - get the atomic physics standard name for this shell.

Returns:

String

getSiegbahnName

public static java.lang.String getSiegbahnName(int shell)

getSiegbahnName - get the Siegban style name for this shell.

Parameters:

shell - int

Returns:

String

parseSiegahnName

public static int parseSiegahnName(java.lang.String str)

parseSiegahnName - Serves as the inverse of getSiegbahnName(shell).

Parameters:

str -

Returns:

The integer index of the shell represented by the string or NoShell if the string is not recognized.

getSiegbahnName

public java.lang.String getSiegbahnName()

getSiegbahnName - get the Siegban style name for this shell.

Returns:

String

getIUPACName

public static java.lang.String getIUPACName(int shell)

getIUPACName - Get the IUPAC standard name for this shell.

Parameters:

shell - int

Returns:

String

getIUPACName

public java.lang.String getIUPACName()

getIUPACName - Get the IUPAC standard name for this shell.

Returns:

String

parseIUPACName

public static int parseIUPACName(java.lang.String str)

parseIUPACName - The inverse to getIUPACName

Parameters:

str -

Returns:

An integer index to a shell

getEdgeEnergy

public static double getEdgeEnergy(Element el,
                                   int shell)

getEdgeEnergy - Returns the edge energy for the specified atom and shell. (Uses EdgeEnergy.Default)

Parameters:

el - Element

shell - int

Returns:

double

getEdgeEnergy

public double getEdgeEnergy()

getEdgeEnergy - Returns the edge energy for this AtomicShell (Uses EdgeEnergy.Default)

Returns:

double

getCapacity

public static int getCapacity(int shell)

getCapacity - Returns the maximum number of electrons that can populate the specified shell.

Parameters:

shell - int - One of KShell to OIX shell

Returns:

int

getCapacity

public int getCapacity()

getCapacity - Returns the number of electrons that can populate this shell.

Returns:

int

isValid

public static boolean isValid(int shell)

isValid - Does shell represent a valid integer value for a shell?

Parameters:

shell - int

Returns:

boolean

getFamily

public static int getFamily(int shell)

getFamily - Returns the family into which the specified shell falls (KFamily, LFamily,..,OFamily).

Parameters:

shell - - A valid shell (K through OIX). Shells other than these and the continuum return NoFamily.

Returns:

int - one of KFamily, LFamily, ..., OFamily or NoFamily

getFirstInFamily

public static int getFirstInFamily(int family)

getFirstInFamily - Returns the integer constant representing the first shell in the specified family.

Parameters:

family - int

Returns:

int

getLastInFamily

public static int getLastInFamily(int family)

getLastInFamily - Returns the integer constant representing the last shell in the specified family.

Parameters:

family - int

Returns:

int

getFamilyName

public static java.lang.String getFamilyName(int family)

getFamilyName - Returns a string containing the name of the line family.

Parameters:

family - int

Returns:

String

parseFamilyName

public static int parseFamilyName(java.lang.String str)

parseFamilyName - The inverse of getFamilyName. Parses strings produced by getFamilyName back into KFamily, LFamily, ..., OFamily constants. Returns NoFamily if the name is not recognized.

Parameters:

str - String

Returns:

int

getFamily

public int getFamily()

getFamily - Returns the family into which this AtomicShell falls (KFamily, LFamily,..,OFamily).

Returns:

int

getPrincipalQuantumNumber

public static int getPrincipalQuantumNumber(int shell)

getPrincipalQuantumNumber - Gets the principle atomic number (typically denoted N) associated with this shell.

Parameters:

shell - int

Returns:

int

getPrincipalQuantumNumber

public int getPrincipalQuantumNumber()

getPrincipalQuantumNumber - Returns the principal quantum number associated with this shell.

Returns:

int

getEnergy

public double getEnergy()

getEnergy - Get the energy required to liberate an electron from this atomic shell.

Returns:

double - in Joules

getEnergy_eV

public double getEnergy_eV()

getEnergy - Get the energy required to liberate an electron from this atomic shell.

Returns:

double - in eV

getElement

public Element getElement()

getElement - Returns the element in which this shell is located.

Returns:

Element

getShell

public int getShell()

getShell - Get the shell index associated with this shell.

Returns:

int

toString

public java.lang.String toString()

Overrides:

toString in class java.lang.Object

parseString

public static AtomicShell parseString(java.lang.String str)

parseString - The inverse of AtomicShell.toString(). Parses the contents of a String as produced by toString() and returns the equivalent AtomicShell object.

Parameters:

str -

Returns:

An AtomicShell representing the same item as String.

compareTo

public int compareTo(java.lang.Object obj)

Specified by:

compareTo in interface java.lang.Comparable

clone

public java.lang.Object clone()

Overrides:

clone in class java.lang.Object

hashCode

public int hashCode()

Overrides:

hashCode in class java.lang.Object

equals

public boolean equals(java.lang.Object obj)

Overrides:

equals in class java.lang.Object

exists

public static boolean exists(Element elm,
                             int shell)

exists - Does the shell exist for this element (as evidenced by a non-zero edge energy.)

Parameters:

elm - Element

shell - int

Returns:

boolean

exists

public boolean exists()

exists - Does the atomic shell represented by this AtomicShell object reflect an existing atomic shell (as evidenced by a non-zero edge energy.)

Returns:

boolean

getOrbitalAngularMomentum

public int getOrbitalAngularMomentum(int shell)

getAngularMomentum - Returns the angular momentum quantum number (typically denoted L) associated with the argument shell.

Parameters:

shell - int

Returns:

int

getOrbitalAngularMomentum

public int getOrbitalAngularMomentum()

getAngularMomentum - Returns the angular momentum quantum number (typically denoted L) associated with this shell.

Returns:

int

getTotalAngularMomentum

public double getTotalAngularMomentum()

getTotalAngularMomentum - Returns the total angular momentum (typically denoted J) associated with this shell.

Returns:

double

getTotalAngularMomentum

public static double getTotalAngularMomentum(int shell)

getTotalAngularMomentum - Returns the total angular momentum (typically denoted J) associated with the argument shell.

Parameters:

shell - int

Returns:

double

electricDipolePermitted

public static boolean electricDipolePermitted(int shell1,
                                              int shell2)

electricDipolePermitted - Are transitions from the shell represented by the enumerated constant sh1 to the shell sh2 permitted by the electric dipole selection rules?

Parameters:

shell1 - int - An integer constant representing a shell

shell2 - int - An integer constant representing a shell

Returns:

boolean

electricQuadrupolePermitted

public static boolean electricQuadrupolePermitted(int shell1,
                                                  int shell2)