Premium
Prediction of the existence of radon carbonyl: RnCO
Author(s) -
Malli Gulzari L.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.963
Subject(s) - antibonding molecular orbital , chemistry , wave function , bond dissociation energy , dissociation (chemistry) , ionization energy , atomic physics , relativistic quantum chemistry , ab initio , population , mulliken population analysis , ab initio quantum chemistry methods , ion , ionization , electron , computational chemistry , physics , molecule , density functional theory , quantum mechanics , demography , organic chemistry , sociology , atomic orbital
Our ab initio all‐electron relativistic Dirac–Fock (DF) and nonrelativistic (NR) Hartree–Fock (HF) limit self‐consistent field molecular calculations predict the existence of radon carbonyl RnCO with the predicted dissociation energy of 4.81 and 4.22 eV, respectively. The calculations were performed for the linear RnCO at Rn–C and C–O bond distances of 2.38 and 1.12 Å, respectively. The relativistic DF dissociation (atomization) energy of the cation RnCO + is, however, calculated to be 6.31 eV, indicating thereby that the highest occupied molecular spinor of RnCO is an antibonding molecular spinor. The ionization potential of RnCO calculated with our relativistic DF and NR HF wavefunctions is 7.73 and 7.99 eV, respectively. Mulliken population analysis of our relativistic DF (NR HF) wavefunction for RnCO yields population on C and O of −0.26 and +0.31 (−0.39 and −0.08), respectively. The bond dissociation energy of Rn–CO is calculated to be ∼28 kcal/mol. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002