The nature of bonding in the title compound has been studed by using CASSCF techniques. The ground state of PtN is found to be (2)Pi state arising primarily from: 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(2)2 pi(1)...The nature of bonding in the title compound has been studed by using CASSCF techniques. The ground state of PtN is found to be (2)Pi state arising primarily from: 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(2)2 pi(1) configuration, which forms triple bond between Pt and N atoms tone sigma, two pi). The lowest quartet state is (4)Sigma(-) State which has the configuration: ...1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1)2 pi(2) and lies higher than the ground state by 0.43eV.展开更多
文摘The nature of bonding in the title compound has been studed by using CASSCF techniques. The ground state of PtN is found to be (2)Pi state arising primarily from: 1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(2)2 pi(1) configuration, which forms triple bond between Pt and N atoms tone sigma, two pi). The lowest quartet state is (4)Sigma(-) State which has the configuration: ...1 sigma(2)2 sigma(2)1 pi(4)1 delta(4)3 sigma(1)2 pi(2) and lies higher than the ground state by 0.43eV.
