CONSTANTS


Function

Constants defines all the mathematical and physical constants used by the library. S.I. units are used by default, although more chemically common units often override these. For example, lengths are in Å, energies in kJ mol-1 and frequencies in cm-1.

Many of the values for these constants were taken from the CRC Handbook of Chemistry and Physics, D.R. Lide (Editor in Chief), 73rd Edition, 1992-1993, CRC Press.

Dependencies

Module Variables
DEFINITIONS DP


Public Variables

All the variables in this module are scalars and all are parameters.

Mathematical Constants

Variable Type Purpose
PI Real Pi


Physical Constants

Variable Type Quantity Purpose
AMU_TO_KG Real Mass Atomic mass units to kg.
ANGSTROMS_TO_BOHRS Real Distance Å to bohrs.
ATM_TO_PASCALS Real Pressure Atmospheres to Pascals.
AU_TO_DB Real Dipole Atomic units to Debyes.
AU_TO_EV Real Energy Atomic units to electron volts.
AU_TO_KJ Real Energy Atomic units to kJ mol-1.
BOHRS_TO_ANGSTROMS Real Length Bohrs to Å.
C Real Velocity The speed of light (m s-1).
ELECT_CONST Real Energy e2 Å-1 to kJ mol-1.
EV_TO_KJ Real Energy Electron volts to kJ mol-1.
E0 Real Permittivity The permittivity of the vacuum (F m-1).
KBOLTZ Real Energy/Temperature Boltzmann's constant (J K-1).
KCAL_TO_KJ Real Energy Kcal to kJ.
NAVOGADRO Real Molecule Number Avogadro's constant.
PV_TO_KJ_MOLE Real Energy Atm. Å3 to kJ mol-1
R Real Energy/Temperature The gas constant (kJ mol-1 K-1).
PLANCK Real Action Planck's constant (J s).
TO_COULOMB Real Charge The elementary charge (C).
TO_DEGREES Real Angle Radians to degrees.
TO_HZ Real Frequency Hz to cm-1
TO_KM_PER_MOLE Real Infrared Intensity The conversion factor from internal units to km mol-1
TO_RADIANS Real Angle Degrees to radians.
TO_WAVENUMBERS Real Frequency The conversion factor from internal units to cm-1
UNDEFINED Real Length The value of an undefined coordinate.


Public Procedures

None.

Stability

Stable.



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