Citation: Xue Mei GAO, Shi Xi LIU, Xiao Guang XIE, Huai CAO, Shu Shan DAI. The Nature of Bonding in WC and WN[J]. Chinese Chemical Letters, ;2001, 12(7): 655-658. shu

The Nature of Bonding in WC and WN

1.
Department of Chemistry, Yunnan University Kunming 650091;
2.
Modern Biological Center, Yunnan University Kunming 650091

Received Date: 17 November 2000

The nature of bonding in the title compounds has been studied by using CASSCF and FOCl techniques. The ground states of WC and WN are found to be ³Δ and ⁴∑^- state arising primarily from:...1σ2σ21π⁴1δ¹3σ¹ and...1σ²σ²1π⁴1δ²3σ¹ 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).
- WC and WN,
- nature of bonding,
- molecular constants,
- CASSCF,
- FOCI
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