ISSN:
1432-2234
Schlagwort(e):
Trichloride ion, energy surface of ∼
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract A partial energy surface for the trichloride ion has been calculated via anab initio SCF molecular orbital method. The significant feature of the surface is the existence of a single minimum, indicating the isolated Cl 3 − ion exists in a symmetrical (D∞ h ) configuration. The calculated Cl-Cl bond length is 0.26 Å longer than the Cl-Cl bond length calculated for the Cl2 molecule. The calculated change distribution is in excellent agreement with that deduced from NQR data. Standard CNDO calculations gave a very poor description of the bonding in the trichloride ion. However, by reparameterizing β to give the correct bond distance for the Cl2 molecule and excludingd orbitals, excellent agreement between the CNDO andab initio results was obtained.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00574446
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