Theoretical investigation of electronic structure and ESR hyperfine parameters for the CuH+ molecule

✍ Scribed by Tapan K. Ghanty; Ernest R. Davidson

• Publisher: John Wiley and Sons
• Year: 2000
• Tongue: English
• Weight: 235 KB
• Volume: 77
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(2000)77:1<291::aid-qua26>3.0.co;2-7

✦ Synopsis

The electronic structure of CuH q is investigated with the aid of Hartree᎐Fock, density functional, coupled-cluster, and configuration interaction methods using an extended basis set. The energy of the ground state of CuH q is calculated over a range of Cu-H 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 A. 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.