引用本文:
Xiao Guang XIE, Xian Jun BI, Huai CAO, Shu Shan Dai. The Nature of Bonding in IrC[J]. Chinese Chemical Letters,
1998, 9(12): 1133-1136.
Citation: Xiao Guang XIE, Xian Jun BI, Huai CAO, Shu Shan Dai. The Nature of Bonding in IrC[J]. Chinese Chemical Letters, 1998, 9(12): 1133-1136.
Citation: Xiao Guang XIE, Xian Jun BI, Huai CAO, Shu Shan Dai. The Nature of Bonding in IrC[J]. Chinese Chemical Letters, 1998, 9(12): 1133-1136.
The Nature of Bonding in IrC
摘要:
The nature of bonding in the title compound has been studied by using CASSCF and FOCI techniques. The ground state of IrC has been found to be 2△ arising primarily from:..1б22б21π41δ33б2 configuration, which forms a triple bond between Ir and C atoms (one б; two π). The lowest quartet state is 4Φ state which has the configuration:..1б22б21π42δ13б1 and lies higher than the ground state by 1.25eV. The molecular constants of the ground state calculated at CASSCF level by using Morse's mode are:Re=1.6904Å, De=4.86eV, We=l139 cm-1, and B0=0.5219cm-1 comparable with the spectrum values (Re=1.6858Å, De=6.44 eV, We=1051cm-1 and B0=0.5251cm-1).
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关键词:
- Nature of bonding
- / IrC
- / molecular constants
- / CASSCF
English
The Nature of Bonding in IrC
Abstract:
The nature of bonding in the title compound has been studied by using CASSCF and FOCI techniques. The ground state of IrC has been found to be 2△ arising primarily from:..1б22б21π41δ33б2 configuration, which forms a triple bond between Ir and C atoms (one б; two π). The lowest quartet state is 4Φ state which has the configuration:..1б22б21π42δ13б1 and lies higher than the ground state by 1.25eV. The molecular constants of the ground state calculated at CASSCF level by using Morse's mode are:Re=1.6904Å, De=4.86eV, We=l139 cm-1, and B0=0.5219cm-1 comparable with the spectrum values (Re=1.6858Å, De=6.44 eV, We=1051cm-1 and B0=0.5251cm-1).
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Key words:
- Nature of bonding
- / IrC
- / molecular constants
- / CASSCF
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