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  )