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 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
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 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.
