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II.A.1. (XV.A.)

Listing of experimental data for K2 (Potassium dimer)

INChI SMILES IUPAC name
InChI=1S/2K [K][K]
State Conformation
1Σg D*H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 123.68   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 249.71   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 37.98   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 92 webbook      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
92.021 0.2829 -0.002055 0.056743 0.000165  

vibrational zero-point energy: 46.0 cm-1
Calculated vibrational frequencies for K2 (Potassium dimer).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.05674   webbook

Calculated rotational constants for K2 (Potassium dimer).

Product of moments of inertia moments of inertia
297.0874amu Å2   4.93333E-38gm cm2

Geometric Data
picture of Potassium dimer

Point Group D∞h

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rKK 3.905   1 2 webbook

Cartesians
Atom x (Å) y (Å) z (Å)
K1 0.0000 0.0000 0.0000
K2 0.0000 0.0000 3.9051

Atom - Atom Distances bond lengths
Distances in Å
  K1 K2
K1   3.9051
K2 3.9051  

Calculated geometries for K2 (Potassium dimer).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
K-K 1

Connectivity
Atom 1 Atom 2
K1 K2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
4.062 0.002     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.493 0.012 2002Rie/Tsc:231

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
For a molecule with D∞h symmetry there is no dipole.
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for K2 (Potassium dimer).

References
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squib reference DOI
2002Rie/Tsc:231 JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 10.1021/cr990044u
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

Got a better number? Please email us at cccbdb@nist.gov


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