`pyviblib.util.constants`¶

Physical constants and conversion factors¶

Module variables¶

A_BOHR

Bohr radius $a_0$ , m

ME

Electron mass $m_e$ , kg

HBAR

Planck constant $\hbar = \frac{h}{2\pi}$

ECHARGE

Electron charge $e$ , C

T_KELVIN

Kelvin temperature, K

H

$h = 2\pi \hbar$ , J*s

KB

Boltzmann constant $k_B$ , J/K

C

Speed of light, m/s

C_AU

Speed of light, a.u

M_AU

Atomic mass unit $\frac{1}{12} m(C_{12})$ , kg

MU_VACUUM

Permeability of free space $\mu_0$ , H/m = N/A^2

EPS_VACUUM

Permittivity of free space $\epsilon_0$ , F/m

NA

Avogadro’s number $N_A$ , 1/mol

R

Universal gas constant, J/(mol*K)

AMU2AU

a.m.u. -> a.u

BOHR2ANGSTROM

bohr -> angstrom

HARTREE2INVCM

HARTREE2INVCM: hartree -> cm**(-1)

HARTREE2J

hartree -> J

HARTREE2KJMOL

hartree -> kJ/mol, ~ 2625.562 kJ/mol

INVCM2AU

cm**(-1) -> a.u. of time**(-1)

INCH2CM

Inch to cm

TIMEAU2S

atomic unit of time -> s, ~ 24 attoseconds

RAMAN_ROA_INV2SI

Reduced Raman/ROA invariant

$\sum{L^x_a V_{ab} L^x_b} {\left\langle f | Q_p | i \right\rangle}^2$

to SI

DIPSTRENGTH2EPSILON

Dipole strength -> epsilon (SI)

ROTSTRENGTH2DEPSILON

Rotational strength -> delta epsilon (SI)

DIPSTRENGTH2SI

Dipole strength a.u. -> SI: ${a_0 e}^2$ , $C^2 m^2$

See also

http://folk.uio.no/michalj/node69.html

ROTSTRENGTH2SI

Rotational strength a.u. -> SI:

$\hbar^3 / (e^2 m_e^2 c)$ , C * m * J / T

See also

http://folk.uio.no/michalj/node69.html

HBDISTMIN

Minimum hydrogen bond distance, angstrom

HBDISTMAX

Maximum hydrogen bond distance, angstrom

HBANGMIN

Minimum hydrogen bond angle, degrees

HBANGMAX

Maximum hydrogen bond angle, degrees

CORR_FREQ_POINTS

Two points for defining a correction function for calculated frequences, y(300) = 1.0, y(1600) = 0.98

A4SIZE

A4 size in inches