Struct ElementData 

pub struct ElementData {
    pub electronegativity: f64,
    pub hardness: f64,
    pub radius: f64,
    pub principal_quantum_number: u8,
}

Atomic parameters for an element used in charge equilibration calculations.

This struct contains the fundamental atomic properties required by the QEq method: electronegativity (χ), hardness (J), covalent radius, and principal quantum number. These parameters are derived from quantum mechanical calculations and experimental data.

Fields

electronegativity: f64

The electronegativity of the element in electron volts.

This parameter represents the tendency of an atom to attract electrons and is a key component in determining partial atomic charges during equilibration.

hardness: f64

The atomic hardness of the element in electron volts.

Hardness quantifies the resistance of an atom to charge transfer and influences the charge distribution in the molecular system.

radius: f64

The covalent radius of the element in angstroms.

This radius is used to estimate interatomic distances and screen Coulomb interactions in the charge equilibration model.

principal_quantum_number: u8

The principal quantum number of the valence shell.

This quantum number helps characterize the electronic structure and is used in some parameter derivations within the QEq formalism.

Trait Implementations

impl Clone for ElementData

fn clone(&self) -> ElementData

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl Debug for ElementData

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for ElementData

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for ElementData

fn eq(&self, other: &ElementData) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl StructuralPartialEq for ElementData