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mc_const.h
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mc_const.h
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#ifndef _MC_CONST_H
#define _MC_CONST_H 1
//--- PHYSICAL CONSTANTS and CONVERSION FACTORS -----------
const double BOHRRADIUS = 0.5291772108; // angstrom
const double HARTREE2JL = 4.359748e-18; // hartree to joule conversion factor
const double HARTREE2KL = 3.157732e+05; // hartree to Kelvin conversion factor
const double CMRECIP2KL = 1.4387672; // cm^-1 to Kelvin conversion factor
const double MHZ2RCM = 3.335640952e-5; // MHz to cm^-1 conversion factor
const double HBAR = 1.05457266; // (10^-34 Js) Planck constant
const double AMU = 1.6605402; // (10^-27 kg) atomic mass unit
const double K_B = 1.380658; // (10^-23 JK^-1) Boltzmann constant
const double WNO2K = 0.6950356; // conversion from CM-1 to K
//--------------- MASSES-----------------------------------
// NIST [http://www.physics.nist.gov/]
//
// He3 3.016 029 309 7(9)
// He4 4.002 603 2497(10)
// H 1.007 825 032 1(4)
// D 2.014 101 778 0(4)
// T 3.016 049 2675(11
// C12 12.000 000 0(0)
// C13 13.003 354 8378(10)
// C14 14.003 241 988(4)
// N14 14.003 074 005 2(9)
// N15 15.000 108 898 4(9)
// O16 15.994 914 6221(15)
// O17 16.999 131 50(22)
// O18 17.999 160 4(9)
// S32 31.972 070 69(12)
// S33 32.971 458 50(12)
// S34 33.967 866 83(11)
// S36 35.967 080 88(25)
const double MASS_H1 = 1.0078; // amu
const double MASS_H2 = 2.015650642; // amu
const double MASS_HE4 = 4.0026032497; // amu
const double MASS_C12 = 12.0; // amu
const double MASS_N14 = 14.003; // amu
const double MASS_O16 = 15.994915; // amu
const double MASS_S32 = 31.972; // amu
//----------- ROTATIONAL CONSTANTS --------------------------
const double B_N2O = 0.602861; // [K] N2O = 0.4190098 cm^-1
const double B_OCS = 0.292; // [K] OCS
//const double B_CO2 = 0.561122; // [K] CO2 = 0.3900 cm^-1 xie excited(v3=1)
//const double B_CO2 = 0.557009; // [K] CO2 = 0.387141 cm^-1 exp. excited(v3=1)
const double B_CO2 = 0.561437; // [K] CO2 = 0.390219 cm^-1 exp. ground(v3=0)
const double B_CO = 2.766086924; // [K] CO = 1.922528955 cm^-1 exp. ground(v=0)
const double B_HCN = 2.12682; // [K] 1.478 221 834 cm^-1 JCP 114 851 (2001)
const double B_HCCCN = 0.218317; // [K] 4549 MHz [JCP 119 8379 (2003)] approx 0.1517383 cm^-1
// known atom/molecule types
const char HE4[] = "He4";
const char H2[] = "H2";
const char OCS[] = "OCS";
const char N2O[] = "N2O";
const char CO2[] = "CO2";
const char CO[] = "CO";
const char HCN[] = "HCN";
const char HCCCN[] = "HCCCN";
const char H2O[] = "H2O";
const char SO2[] = "SO2";
const char HCOOCH3[] = "HCOOCH3";
#endif //MC_const.h