constants.py

# -*- coding: UTF-8 -*-

"""
constants

Constant objects used throughout the project.

"""

# Chemistry Arrays

# Bondi Van der Waals radii taken from [J. Phys. Chem. 1964, 68, 441] & [J. Phys. Chem. A. 2009, 103, 5806-5812]
# All other elements set to 2.0A - common in other chemistry programs
bondi = {"Bq": 0.00, "H": 1.20,"He": 1.40,
	"Li":1.81,"Be":1.53,"B":1.92,"C":1.70,"N":1.55,"O":1.52,"F":1.47,"Ne":1.54,
	"Na":2.27,"Mg":1.73,"Al":1.84,"Si":2.10,"P":1.80,"S":1.80,"Cl":1.75,"Ar":1.88,
	"K":2.75,"Ca":2.31,"Ni": 1.63,"Cu":1.40,"Zn":1.39,"Ga":1.87,"Ge":2.11,"As":1.85,"Se":1.90,"Br":1.83,"Kr":2.02,
	"Rb":3.03,"Sr":2.49,"Pd": 1.63,"Ag":1.72,"Cd":1.58,"In":1.93,"Sn":2.17,"Sb":2.06,"Te":2.06,"I":1.98,"Xe":2.16,
	"Cs":3.43,"Ba":2.68,"Pt":1.72,"Au":1.66,"Hg":1.55,"Tl":1.96,"Pb":2.02,"Bi":2.07,"Po":1.97,"At":2.02,"Rn":2.20,
	"Fr":3.48,"Ra":2.83, "U":1.86 }

periodic_table = ["","H","He","Li","Be","B","C","N","O","F","Ne",
	"Na","Mg","Al","Si","P","S","Cl","Ar",
	"K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Ge","As","Se","Br","Kr",
	"Rb","Sr","Y","Zr","Nb","Mo","Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Sb","Te","I","Xe",
	"Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu","Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","At","Rn",
	"Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf","Es","Fm","Md","No","Lr","Rf","Db","Sg","Bh","Hs","Mt","Ds","Rg","Cn","Nh","Fl","Mc","Lv","Ts","Og"]

metals = ["Li","Be","Na","Mg","Al","K","Ca","Sc","Ti","V","Cr","Mn","Fe","Co","Ni","Cu","Zn","Ga","Rb","Sr","Y","Zr","Nb","Mo",
	"Tc","Ru","Rh","Pd","Ag","Cd","In","Sn","Cs","Ba","La","Ce","Pr","Nd","Pm","Sm","Eu","Gd","Tb","Dy","Ho","Er","Tm","Yb","Lu",
	"Hf","Ta","W","Re","Os","Ir","Pt","Au","Hg","Tl","Pb","Bi","Po","Fr","Ra","Ac","Th","Pa","U","Np","Pu","Am","Cm","Bk","Cf",
	"Es","Fm","Md","No","Lr","Rf","Db","Sg","Bh","Hs","Mt","Ds","Rg","Cn","Uut","Fl","Uup","Lv"]

isovals = {"Bq": 0.00, "H": .00475}

# Values

BOHR_TO_ANG = 0.529177249