The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of PtC and PtN are found to be (1)Sigma (+) and (2)Pi state arising primarily from:... 1 sigma (2)2 ...The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of PtC and PtN are found to be (1)Sigma (+) and (2)Pi state arising primarily from:... 1 sigma (2)2 sigma (2)1 pi (4)1 delta (4)3 sigma (2) and...1 sigma (2)2 sigma (2)1 pi (4)1 delta (4)3 sigma (2)2 pi (1) configuration respectively and both of which form triple bond tone sigma, two pi bonds), but the bond of PtC is much stronger than that of PtN.展开更多
The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of WC and WN are found to be 3Δ and 4∑- state arising primarily from:...1(22(21(41(13(1 and ...1(2...The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of WC and WN are found to be 3Δ and 4∑- state arising primarily from:...1(22(21(41(13(1 and ...1(22(21(41(23(1 configuration respectively. WC shows a strong character of covalent bond while WN have obvious character of ionic bond and the dissociation energy of WN is larger than that of WC (6.15 and 5.41 eV respective).展开更多
The nature of bonding in the title compound has been stUdied by using CASSCF andFOCI techniques. The ground state of IrC has been found to be 2△ arising primarilyfrom:.. 1σ2 2σ2 1π4 1δ3 3σ2 configuration, which ...The nature of bonding in the title compound has been stUdied by using CASSCF andFOCI techniques. The ground state of IrC has been found to be 2△ arising primarilyfrom:.. 1σ2 2σ2 1π4 1δ3 3σ2 configuration, which forms a triple bond between Ir and C atoms (one σ;two π). The lowest quartet state is 4Φ state which has the configuration:... 1σ2 2σ2 1π4 1δ3 2π1 3σ2 andlies higher than the ground state by 1 .25eV. The molecular constants of the ground state calculatedat CASSCF level by using Morse's mode are: Re=1.6904A, De=4.86eV, We=1139cm-1, andB0=0.5219cm-1 comparable with the spectrum values (Re=1 .6858A, De=6.44 eV, We=1051cm-1and B0=0.5251 cm-1).展开更多
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 compounds has been studied by using CASSCF and FOCI techniques. The ground states of PtC and PtN are found to be (1)Sigma (+) and (2)Pi state arising primarily from:... 1 sigma (2)2 sigma (2)1 pi (4)1 delta (4)3 sigma (2) and...1 sigma (2)2 sigma (2)1 pi (4)1 delta (4)3 sigma (2)2 pi (1) configuration respectively and both of which form triple bond tone sigma, two pi bonds), but the bond of PtC is much stronger than that of PtN.
文摘The nature of bonding in the title compounds has been studied by using CASSCF and FOCI techniques. The ground states of WC and WN are found to be 3Δ and 4∑- state arising primarily from:...1(22(21(41(13(1 and ...1(22(21(41(23(1 configuration respectively. WC shows a strong character of covalent bond while WN have obvious character of ionic bond and the dissociation energy of WN is larger than that of WC (6.15 and 5.41 eV respective).
文摘The nature of bonding in the title compound has been stUdied by using CASSCF andFOCI techniques. The ground state of IrC has been found to be 2△ arising primarilyfrom:.. 1σ2 2σ2 1π4 1δ3 3σ2 configuration, which forms a triple bond between Ir and C atoms (one σ;two π). The lowest quartet state is 4Φ state which has the configuration:... 1σ2 2σ2 1π4 1δ3 2π1 3σ2 andlies higher than the ground state by 1 .25eV. The molecular constants of the ground state calculatedat CASSCF level by using Morse's mode are: Re=1.6904A, De=4.86eV, We=1139cm-1, andB0=0.5219cm-1 comparable with the spectrum values (Re=1 .6858A, De=6.44 eV, We=1051cm-1and B0=0.5251 cm-1).
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.
