github.com/rmera/gochem@v0.7.1/conversion.go (about) 1 /* 2 * conversion.go, part of gochem. 3 * 4 * 5 * Copyright 2012 Raul Mera <rmera{at}chemDOThelsinkiDOTfi> 6 * 7 * This program is free software; you can redistribute it and/or modify 8 * it under the terms of the GNU Lesser General Public License as 9 * published by the Free Software Foundation; either version 2.1 of the 10 * License, or (at your option) any later version. 11 * 12 * This program is distributed in the hope that it will be useful, 13 * but WITHOUT ANY WARRANTY; without even the implied warranty of 14 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 15 * GNU General Public License for more details. 16 * 17 * You should have received a copy of the GNU Lesser General 18 * Public License along with this program. If not, see 19 * <http://www.gnu.org/licenses/>. 20 * 21 * 22 */ 23 24 package chem 25 26 //Useful conversion factors and other constants 27 28 //Conversions 29 const ( 30 Deg2Rad = 0.0174533 31 Rad2Deg = 1 / Deg2Rad 32 H2Kcal = 627.509 //HArtree 2 Kcal/mol 33 Kcal2H = 1 / H2Kcal 34 Kcal2KJ = 4.184 35 KJ2Kcal = 1 / Kcal2KJ 36 A2Bohr = 1.889725989 37 Bohr2A = 1 / A2Bohr 38 EV2Kcal = 23.061 39 Kcal2EV = 1 / EV2Kcal 40 ) 41 42 //Others 43 const ( 44 CHDist = 1.098 //C(sp3)--H distance in A 45 KBkJ = 1.380649e-26 // Boltzmann constant kJ/K 46 KB = KBkJ * KJ2Kcal 47 RkJ = 8.31446261815324e-3 // kJ/(K*mol) 48 NA = 6.02214076e+23 49 R = RkJ * KJ2Kcal //.9872042586408e-3 //kcal/mol 50 )