Class MolecularGeometry

java.lang.Object

org.episteme.natural.chemistry.computational.MolecularGeometry

public class MolecularGeometry
extends Object

Molecular geometry predictions using VSEPR theory. VSEPR: Valence Shell Electron Pair Repulsion Geometry depends on steric number (bonding + lone pairs).

Since:

1.0

Author:

Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static enum	MolecularGeometry.Geometry

Constructor Summary

Constructors

Constructor	Description
MolecularGeometry()

Method Summary

Modifier and Type	Method	Description
static double	estimateBondAngle(MolecularGeometry.Geometry geometry, int lonePairs)	Estimates bond angle with lone pair compression.
static String	hybridization(int stericNumber)	Predicts hybridization from steric number.
static boolean	isPolarGeometry(MolecularGeometry.Geometry geometry)	Determines if molecule is polar based on geometry.
static MolecularGeometry.Geometry	predict(int bondingPairs, int lonePairs)	Predicts molecular geometry from steric number and lone pairs.

Methods inherited from class Object

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

Constructor Details

MolecularGeometry

public MolecularGeometry()

Method Details

predict

public static MolecularGeometry.Geometry predict(int bondingPairs,
 int lonePairs)

Predicts molecular geometry from steric number and lone pairs.

Parameters:

bondingPairs - Number of bonding electron pairs (atoms bonded)

lonePairs - Number of lone pairs on central atom

Returns:

Predicted geometry

hybridization

public static String hybridization(int stericNumber)

Predicts hybridization from steric number.

Parameters:

stericNumber - Total electron domains

Returns:

Hybridization string (sp, sp², sp³, etc.)

estimateBondAngle

public static double estimateBondAngle(MolecularGeometry.Geometry geometry,
 int lonePairs)

Estimates bond angle with lone pair compression. Each lone pair typically reduces angles by ~2.5°.

Parameters:

geometry - Base geometry

lonePairs - Number of lone pairs

Returns:

Estimated bond angle in degrees

isPolarGeometry

public static boolean isPolarGeometry(MolecularGeometry.Geometry geometry)

Determines if molecule is polar based on geometry. Symmetric geometries (linear, trigonal planar, tetrahedral with identical substituents, etc.) are non-polar.