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.
Module | Variables |
---|---|
DEFINITIONS | DP |
All the variables in this module are scalars and all are parameters.
Variable | Type | Purpose |
---|---|---|
PI | Real | Pi |
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. |
None.
Stable.