constants.py API

bh_molecule.constants

Molecular constants for BH A–X system (units: cm^-1).

This module defines a typed container MolecularConstants and the preset parameter sets BH_X (X^1Σ^+) and BH_A (A^1Π).

The field names are explicit for learners (e.g., omega_e_x_e) and come with spectroscopy-friendly aliases (we, wexe, Be, etc.) so both camps are happy.

All values are in wavenumbers (cm^-1). These parameters are intended for rovibronic term-value calculations as used by bh_molecule.physics.BHModel.

Attributes

BH_A = MolecularConstants(T_e=23135.8, omega_e=2250.9, omega_e_x_e=56.66, omega_e_y_e=(-15.83), B_e=12.295, alpha_e=0.8346, D_e=0.001451, beta_e=0.0) module-attribute

BH_CONSTANTS: Dict[str, MolecularConstants] = {'X': BH_X, 'A': BH_A} module-attribute

BH_X = MolecularConstants(T_e=0.0, omega_e=2366.9, omega_e_x_e=49.39, omega_e_y_e=0.364, B_e=12.021, alpha_e=0.412, D_e=0.001242, beta_e=(-2.6e-05)) module-attribute

Classes

MolecularConstants dataclass

Dunham-like rovibrational constants (units: cm^-1).

Parameters:

Name	Type	Description	Default
T_e	float	Electronic term origin.	required
omega_e	float	Harmonic vibrational constant (ω_e).	required
omega_e_x_e	float	Anharmonicity (ω_e x_e).	required
omega_e_y_e	float	Higher-order anharmonicity (ω_e y_e).	required
B_e	float	Rotational constant at equilibrium (B_e).	required
alpha_e	float	Rotation–vibration coupling (α_e).	required
D_e	float	Centrifugal distortion (D_e).	required
beta_e	float	Vibration dependence of D_e (β_e).	required

Attributes:

Name	Type	Description
Te	float	Alias of T_e.
we	float	Alias of omega_e.
wexe	float	Alias of omega_e_x_e.
weye	float	Alias of omega_e_y_e.
Be	float	Alias of B_e.
De	float	Alias of D_e.
alphae	float	Alias of alpha_e.
betae	float	Alias of beta_e.

Attributes

B_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Rotational const at equilibrium (B_e)'}) class-attribute instance-attribute

Be: float property

D_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Centrifugal distortion (D_e)'}) class-attribute instance-attribute

De: float property

T_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Electronic term origin (T_e)'}) class-attribute instance-attribute

Te: float property

alpha_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Rotation–vibration coupling (α_e)'}) class-attribute instance-attribute

alphae: float property

beta_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Vibration dependence of D_e (β_e)'}) class-attribute instance-attribute

betae: float property

omega_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Harmonic vibrational const (ω_e)'}) class-attribute instance-attribute

omega_e_x_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Anharmonicity (ω_e x_e)'}) class-attribute instance-attribute

omega_e_y_e: float = field(metadata={'unit': 'cm^-1', 'desc': 'Higher-order anharmonicity (ω_e y_e)'}) class-attribute instance-attribute

we: float property

wexe: float property

weye: float property

Functions

as_dict() -> Dict[str, Any]

as_table() -> str