An ab initio study of HCuCO
Abstract
HCuCO is studied using a large Gaussian basis set at the coupled cluster singles and doubles level of theory, including a perturbational estimate of the connected triples (CCSD(T)).In contrast with CuCO, HCuCO is linear. The Cu-CO bond in HCuCO is significantly stronger than in CuCO. These differences between HCuCO and CuCO are discussed in terms of the Cu-H bond polarizing the Cu 4s electron away from the CO.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- November 1994
- DOI:
- 10.1016/0009-2614(94)01088-9
- Bibcode:
- 1994CPL...229..577B
- Keywords:
-
- Carbon Compounds;
- Chemical Bonds;
- Copper Compounds;
- Hydrogen Compounds;
- Molecular Clusters;
- Oxides;
- Perturbation Theory;
- Molecular Structure;
- Polarization (Charge Separation);
- Atomic and Molecular Physics