periodic_table Module Reference

Periodic Table related data definitions. More...

Functions/Subroutines
subroutine, public	get_ptable_info (symbol, number, amass, ielement, covalent_radius, metallic_radius, vdw_radius, found)
	Pass information about the kind given the element symbol. More...
subroutine, public	init_periodic_table ()
	Initialization of Periodic Table related data. More...

Variables
integer, parameter, public	nelem = 118
type(atom), dimension(0:nelem), public	ptable = atom()

Detailed Description

Periodic Table related data definitions.

Literature

M. E. Wieser and M. Berglund, Atomic weights of the elements 2007 (IUPAC Technical Report), Pure Appl. Chem. 81, 2131-2156 (2009) [1] A. Bondi, "Van der Waals Volumes and Radii", J. Phys. Chem. 68(3); 441–451 (1964); doi:10.1021/j100785a001 [2] R. Scott Rowland, R. Taylor, "Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii", J. Phys. Chem. 100(18), 7384–7391 (1996); doi:10.1021/jp953141 [3] M. Mantina, A. C. Chamberlin, R. Valero, C. J. Cramer, D. G. Truhlar, "Consistent van der Waals Radii for the Whole Main Group", J. Phys. Chem. A 113(19), 5806–5812 (2009); doi:10.1021/jp8111556

History

27.05.2010 Update of the atomic weights 20.10.2009 Use vdW radii from the Cambridge Structural Database 27.02.2021 Metallic radii added and vdW radii updated (MK)

Author

JGH, MK

Function/Subroutine Documentation

get_ptable_info()

subroutine, public periodic_table::get_ptable_info	(	character(len=2), intent(in)	symbol,
		integer, intent(out), optional	number,
		real(kind=dp), intent(out), optional	amass,
		integer, intent(out), optional	ielement,
		real(kind=dp), intent(out), optional	covalent_radius,
		real(kind=dp), intent(out), optional	metallic_radius,
		real(kind=dp), intent(out), optional	vdw_radius,
		logical, optional	found
	)

Pass information about the kind given the element symbol.

Parameters

symbol	...
number	...
amass	...
ielement	...
covalent_radius	...
metallic_radius	...
vdw_radius	...
found	...

History

none

Author

MI

Definition at line 83 of file periodic_table.F.

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init_periodic_table()

subroutine, public periodic_table::init_periodic_table

Initialization of Periodic Table related data.

History

27.05.2010 Update of the atomic weights

Author

JGH, MK

Definition at line 136 of file periodic_table.F.

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Variable Documentation

nelem

integer, parameter, public periodic_table::nelem = 118

Definition at line 63 of file periodic_table.F.

ptable

type(atom), dimension(0:nelem), public periodic_table::ptable = atom()

Definition at line 65 of file periodic_table.F.