Abstract The density functional theory (DFT)(b3p86) of Gaussian 03 has been used to optimize the structure of the Co molecule, a transition metal element molecule. The result shows that the ground state for the Co molecule is a 7-multiple state, indicating a spin polarization effect in the Co molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co molecule, that is, there exist 6 parallel spin electrons in a Co molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co molecule is minimized. It can be concluded that the effect of parallel spin in the Co molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell- Sorbie potential functions with the parameters for the ground state and the other states of the Co molecule are derived. The dissociation energy for the ground state of Co molecule is 4.0489eV, equilibrium bond length is 0.2061 nm, and vibration frequency is 378.13 cm. Its diatomic molecule force constants , , and are 2.4824 aJnm, -7.3451 aJnm, nd 11.2222 aJnmrespectively(1 aJ= J). The other spectroscopic data for the ground state of Co molecule , , and are 0.7202 cm, 0.1347 cm, and 2.9120 10 cm respectively. And is the non-syntonic part of frequency, is the rotational constant, is revised constant of rotational constant for non-rigid part of Co molecule.
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