/export/zimmerman/mjafari/ners590-project/fresh-copy/molecularGSM/GSM/constants.h Source File

00001 #ifndef CONSTANTS_H
00002 #define CONSTANTS_H
00003 
00004 // unir conversions
00005 
00006 const double ECHARGE=1.60217646e-19; // unit = C
00007 const double EMASS=9.10938188e-31; // mass of electron kg
00008 const double AMU=1.66053886e-27; // mass of proton kg
00009 
00010 const double SPEEDc=299792458; // m/s light speed
00011 const double HPLANCK=6.626068e-34; // h, Joule*sec
00012 
00013 const double HARTREEtoKCAL=627.5095;
00014 const double HARTREEtoEV=27.2116;
00015 const double BOHRtoANG=0.52917720859;
00016 const double ANGtoBOHR =1.0000000/BOHRtoANG;
00017 
00018 const double NAVOGAD=6.0221415e+23; // mol^(-1)
00019 const double RGAS=8.314472 ; // J/mol/K
00020 const double KBOLTZ=RGAS/NAVOGAD; //boltzmann J/K
00021 
00022 const double radToDegree =180.000/3.14159265;
00023 const double degreetorad =3.14159/180.000;
00024 const double ZERO = 0.00000000;
00025 const double ONE  = 1.00000000;
00026 const double PI   = 3.14159265;
00027 
00028 const double CALtoJOULE=4.18400;
00029 
00030 // omega^2 comes in units of Hartree/bohr/bohr/mass_og_hydrogen
00031 // need to divide by 2*pi*c to get cm_inverse
00032 //const define OMEGAtoCMINV= 1/200/PI/SPEEDc*sqrt(627.5*4184/(0.52918*0.52819)/1e-20*1.0e-3);
00033 // AMU*Nav=1e-3
00034 const double OMEGAtoCMINV= 5137.02;
00035 
00036 #endif