3.1.9. `horton.periodic` – Periodic table of elements¶

This module contains an object periodic that can be used as a Pythonic periodic table. It can be used as follows:

>>> from horton import periodic
>>> periodic['si'].number
14
>>> periodic['He'].number
2
>>> periodic['h'].symbol
'H'
>>> periodic[3].symbol
'Li'
>>> periodic['5'].symbol
'B'

class horton.periodic.Element(number=None, symbol=None, **kwargs)¶

Bases: object

Represents an element from the periodic table.

The following attributes are supported for all elements:

number: The atomic number.
symbol: A string with the symbol of the element.
name: The full element name.
group: The group of the element (not for actinides and lanthanides).
period: The row of the periodic system.

The following attributes are present for some elements. When a parameter is not known for a given element, the attribute is set to None.

cov_radius_cordero: Covalent radius. B. Cordero, V. Gomez, A. E. Platero-Prats, M. Reves, J. Echeverria, E. Cremades, F. Barragan, and S. Alvarez, Dalton Trans. pp. 2832–2838 (2008), URL http://dx.doi.org/10.1039/b801115j
cov_radius_bragg: Covalent radius. W. L. Bragg, Phil. Mag. 40, 169 (1920), URL http://dx.doi.org/10.1080/14786440808636111
cov_radius_slater: Covalent radius. J. C. Slater, J. Chem. Phys. 41, 3199 (1964), URL http://dx.doi.org/10.1063/1.1725697
vdw_radius_bondi: van der Waals radius. A. Bondi, J. Phys. Chem. 68, 441 (1964), URL http://dx.doi.org/10.1021/j100785a001
vdw_radius_truhlar: van der Waals radius. M. Mantina A. C. Chamberlin R. Valero C. J. Cramer D. G. Truhlar J. Phys. Chem. A 113 5806 (2009), URL http://dx.doi.org/10.1021/jp8111556
vdw_radius_rt: van der Waals radius. R. S. Rowland and R. Taylor, J. Phys. Chem. 100, 7384 (1996), URL http://dx.doi.org/10.1021/jp953141+
vdw_radius_batsanov: van der Waals radius. S. S. Batsanov Inorganic Materials 37 871 (2001), URL http://dx.doi.org/10.1023/a%3a1011625728803
vdw_radius_dreiding: van der Waals radius. Stephen L. Mayo, Barry D. Olafson, and William A. Goddard III J. Phys. Chem. 94 8897 (1990), URL http://dx.doi.org/10.1021/j100389a010
vdw_radius_uff: van der Waals radius. A. K. Rappi, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skid J. Am. Chem. Soc. 114 10024 (1992), URL http://dx.doi.org/10.1021/ja00051a040
vdw_radius_mm3: van der Waals radius. N. L. Allinger, X. Zhou, and J. Bergsma, Journal of Molecular Structure: THEOCHEM 312, 69 (1994), http://dx.doi.org/10.1016/s0166-1280(09)80008-0
wc_radius: Waber-Cromer radius of the outermost orbital maximum. J. T. Waber and D. T. Cromer, J. Chem. Phys. 42, 4116 (1965), URL http://dx.doi.org/10.1063/1.1695904
cr_radius: Clementi-Raimondi radius. E. Clementi, D. L. Raimondi, W. P. Reinhardt, J. Chem. Phys. 47, 1300 (1967), URL http://dx.doi.org/10.1063/1.1712084
pold_crc: Isolated atom dipole polarizability. CRC Handbook of Chemistry and Physics (CRC, Boca Raton, FL, 2003). If multiple values were present in the CRC book, the value used in Erin’s postg code is taken.
pold_chu: Isolated atom dipole polarizability. X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004), URL http://dx.doi.org/10.1063/1.1779576 Theoretical value for hydrogen from this paper: A.D. Buckingham, K.L. Clarke; Chem. Phys. Lett. 57(3), 321–325 (1978), URL http://dx.doi.org/10.1016/0009-2614(78)85517-1
c6_chu: Isolated atom C_6 dispersion coefficient. X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083–4088 (2004), URL http://dx.doi.org/10.1063/1.1779576 Theoretical value for hydrogen from this paper: K. T. Tang, J. M. Norbeck and P. R. Certain; J. Chem. Phys. 64, 3063 (1976), URL # http://dx.doi.org/10.1063/1.432569
mass: The IUPAC atomic masses (wieghts) of 2013. T.B. Coplen, W.A. Brand, J. Meija, M. Gröning, N.E. Holden, M. Berglund, P. De Bièvre, R.D. Loss, T. Prohaska, and T. Walczyk. http://ciaaw.org, http://www.ciaaw.org/pubs/TSAW2013_xls.xls, When ranges are provided, the middle of the range is used.

The following attributes are derived from the data given above:

cov_radius:: equals cov_radius_cordero
vdw_radius:: vdw_radius_truhlar if present

else vdw_radius_bondi if present

else vdw_radius_batsanov if present

else vdw_radius_mm3 if present

else None
becke_radius:: cov_radius_slater if present

else cov_radius_cordero if present

else None
pold:: pold_crc
c6:: c6_chu

class horton.periodic.Periodic(elements)¶

Bases: object

Arguments:

elements: A list of Element instances.

3.1.9. horton.periodic – Periodic table of elements¶

3.1.9. `horton.periodic` – Periodic table of elements¶