|
| | Element ()=delete |
| | ~Element () noexcept=default |
| constexpr int | atomic_number () const noexcept |
| | Get the atomic number of the atom.
|
| constexpr std::int16_t | valence_electrons () const noexcept |
| | Get the number of valence electrons of the atom.
|
| constexpr std::int16_t | period () const noexcept |
| | Get the period of the atom.
|
| constexpr std::int16_t | group () const noexcept |
| | Get the group of the element.
|
| constexpr bool | radioactive () const noexcept |
| | Test if the molecule is radioactive. That is, all of its isotopes has natural abundance of 0.
|
| constexpr bool | main_group () const noexcept |
| | Test if the molecule is a main group element.
|
| constexpr bool | lanthanide () const noexcept |
| | Test if the molecule is a lanthanide.
|
| constexpr bool | actinide () const noexcept |
| | Test if the molecule is an actinide.
|
| constexpr Type | type () const noexcept |
| | Get the type of the element.
|
| constexpr State | state () const noexcept |
| | Get the standard state of the element.
|
| constexpr std::string_view | symbol () const noexcept |
| | Get the IUPAC Symbol of the atom.
|
| constexpr std::string_view | name () const noexcept |
| | Get the IUPAC Name of the atom.
|
| constexpr double | atomic_weight () const noexcept |
| | Get the atomic weight of the atom.
|
| constexpr double | covalent_radius () const noexcept |
| | Get the covalent radius of the atom.
|
| constexpr double | vdw_radius () const noexcept |
| | Get the Van der Waals radius of the atom.
|
| constexpr double | eneg () const noexcept |
| | Get electronegativity of the element (Pauling scale).
|
| constexpr const Isotope & | major_isotope () const noexcept |
| | Get the representative isotope of the element.
|
| const Isotope * | find_isotope (int mass_number) const noexcept |
| | Find an element with the given mass number.
|
| constexpr const std::vector< Isotope > & | isotopes () const noexcept |
| | Get all known isotopes of the element.
|
The class for element data.
References and Notes
About the atomic weights & isotopes data
Notes on atomic weight and isotope data
- If ranges are specified in the standard atomic weights table for an element, the given value is taken from the abridged table.
- If no value is specified in the standard atomic weights table for an element, the value given is taken from the radioactive table, where the value represents the longest-lived isotope of the element.
- If ranges are specified in the isotopic abundances table for an element, the given value is taken from the NUBASE 2020 table.
- Dummy atom has one isotope, which corresponds to the neutron.
References
Values were taken from the following references, unless otherwise noted:
For the isotopes that are listed as ranges in the isotopic abundances table, the following reference was used:
For the neutron mass, the following reference was used:
Atomic weights & isotopes data copyright notice
Full copyright text, copied verbatim from the CIAAW website:
The contents of the website are jointly copyrighted by CIAAW and IUPAC and can be freely used for educational purposes.
© CIAAW, 2007-2022
Republication or reproduction of this report or its storage and/or dissemination by electronic means is permitted without the need for formal IUPAC or CIAAW permission on condition that an acknowledgement, with full reference to the source, along with use of the copyright symbol ©, the name IUPAC or CIAAW, and the year of publication, are prominently visible. Publication of a translation into another language is subject to the additional condition of prior approval from the relevant IUPAC National Adhering Organization.
For commercial use of this content please contact CIAAW Secretariat.
About the covalent radii data
Covalent radii were obtained from two sources. The latter provides a more comprehensive set of elements, but the former has performed a more rigorous statistical analysis and carries greater reputation in the field. Notably, the values from the former reference are used in the PubChem and the Wikipedia periodic tables. We henceforth opted to use the values from the former whenever possible. While this may result in some inconsistencies within the dataset, we believe this choice is acceptable considering that the majority of interest lies in the first 96 elements.
Cordero et al. proposed two covalent radii for manganese (1.39, 1.61), iron (1.32, 1.52), and cobalt (1.26, 1.50), each corresponding to the low-spin and high-spin states. To ensure maximum transferability, we calculated the weighted average of these values based on the number of analyzed bond distances. Carbon also has three values (0.76, 0.73, 0.69) in their dataset, and we selected the value corresponding to \(\mathrm{sp}^3\) hybridized carbon (0.76).
References
- Elements 1-96: Cordero, B. et al. Dalton Trans. 2008, 21, 2832-2838. DOI: 10.1039/B801115J
- Elements 97-118: Pyykko, P.; Atsumi, M. Chem. Eur. J. 2009, 15 (1), 186-197. DOI: 10.1002/chem.200800987
About the Van der Waals radii data
References
About the electronegativity data
This is the Pauling electronegativity.
References
About the type and standard state data
The element type and standard state data were obtained from the PubChem periodic table.
The element type represents classification of the element into one of the following categories. The categories are mutually exclusive, and elements that do not fall into any of the categories are classified as metals.
- Unknown (only dummy atoms),
- Nonmetal,
- Metalloid
The standard state represents the state of the element at 298.15 K and 1 atm, and is one of gas, liquid, or solid. Unknown is only used for dummy atoms.
References
1.17.0