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Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH + molecule
Author(s) -
Ghanty Tapan K.,
Davidson Ernest R.
Publication year - 2000
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/(sici)1097-461x(2000)77:1<291::aid-qua26>3.0.co;2-7
Subject(s) - chemistry , hyperfine structure , hyperfine coupling , coupled cluster , bond length , density functional theory , isotropy , atomic physics , electronic structure , basis set , ground state , hybrid functional , copper , dipole , cluster (spacecraft) , molecule , molecular physics , computational chemistry , physics , quantum mechanics , organic chemistry , computer science , programming language
The electronic structure of CuH + is investigated with the aid of Hartree–Fock, density functional, coupled‐cluster, and configurationinteraction methods using an extended basis set. The energy of the ground state ofCuH + is calculated over a range of CuH bond lengths. More than one solution is obtained in the Hartree–Fock calculations. These lead to different coupled‐cluster and configuration interaction energies. In the case of density functional theory, however, only one unique solution is obtained. The best estimate of the equilibrium bond length is 1.485±0.015 Å. The best estimates of the isotropic hyperfine coupling is 2400 MHz for copper and 640 MHz for hydrogen with an uncertainty of about 10%. The dipolar coupling constant at copper is about 200 MHz while it is very small for hydrogen. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 291–300, 2000