%  CONSTANTS   The following constants are defined and also made global:
%        Angstrom eV wavenumber amu kcal c0(speed of light in m/s)
%        mH mD mHe mC mN mO mF mS mCl
%        Use 'type constants' to see the values
%        Fully updated on 30-Sep-2003.
%        See constants_old.m for old values.

%
global Ang eV cm1 amu kcal c0
global mH mD mHe mC mN mO mF mS mCl mAr

% 1998 CODATA least-square adjustment
% See also NIST: http://physics.nist.gov/cuu/Constants/index.html

NA     = 6.02214199e23; 	% 1998 CODATA Avogadro value from NIST
Ang    = 1/0.5291772083;	% 1998 CODATA
eV     = 1/27.2113834;		% 1998 CODATA (was 1/27.2113961)
cm1    = 1/219474.63137098;	% 1998 CODATA (was = 1/219474.63068)
amu    = 1/5.485799110e-4;	% 1998 CODATA
kcal   = 1/627.50956;
c0     = 299792458;  		% m/s, by definition
coulomb= 1/1.602176462e-19;	% 1998 CODATA, elementary charge e=1.6e-19 C
second = 1/2.418884326500e-17;	% 1/(E_h/hbar) from NIST "non SI units"
c0au   = c0*1e+10*Ang/second; 	% speed of light in au:
joule  = 1/4.35974381e-18;	% E_h, NIST 
kboltz = 1.3806503e-23*joule;	% NIST J/K * E_h/J = E_h/K
MHz    = cm1*1e4/c0;
GHz    = cm1*1e7/c0;
Vcm1   = joule/(1e8*Ang*coulomb);           % 1 V/cm = 3.112D-09 E_h/(e a_0); (V = J/C)
tesla  = joule*second/(coulomb*1e20*Ang^2); % magnetic induction in SI
                                           % from F = q*v*B
gauss  = 1e-4*tesla;                       % Gaussian units
g_e    = 2.0023193043718;                  % Lande g factor for electron
                                           % (gyromagnetic ratio)

% frequency to wavenumber: 1MHz = 1e4/c0 cm-1
%  masses of most abundant isotopes from NIST 2003
%  http://physics.nist.gov/PhysRefData/Compositions/index.html
mH    = 1.0078250321*amu;
mD    = 2.0141017780*amu;
mHe   = 4.0026032497*amu;
mHe3  = 3.0160293097*amu;
mLi   = 7.0160040*amu;
mLi6  = 6.0151223*amu;
mBe   = 9.0121821*amu;
mB    = 11.0093055*amu;
mB10  = 10.0129370*amu;
mC    = 12*amu;
mC13  = 13.0033548378*amu;
mN    = 14.0030740052*amu;
mN15  = 15.0001088984*amu;
mO    = 15.9949146221*amu;
mO17  = 16.99913150*amu;
mO18  = 17.9991604*amu;
mF    = 18.99840320*amu;
mNe   = 19.9924401759*amu;
mNe21 = 20.99384674*amu;
mNe22 = 21.99138551*amu;
mNa   = 22.98976967*amu;
mMg   = 23.98504190*amu;
mAl   = 26.98153844*amu;
mSi   = 27.9769265327*amu;
mP    = 30.97376151*amu;
mS    = 31.97207069*amu;
mCl   = 34.96885271*amu;	% 75.78 abundance
mCl37 = 36.96590260*amu;	% 24.22 abundance
mAr   = 39.962383123*amu;
mK    = 38.9637069*amu;
mCa   = 39.9625912*amu;
mI    = 126.904468*amu;
mBr79 = 78.9183376*amu;	% abundance 50.69
mBr   = mBr79;
mBr81 = 80.916291*amu;	% abundance 49.31

mXe   = 131.293*amu;	% standard atomic weight

% Conversion factor used by Gaussian 98
Debye_g98 = 1/2.541765;
Debye     = coulomb*Ang/c0/1e11;
