金属钯CO中毒机理的热力学研究
采用密度泛函方法和相对论有效原子实势分别对PdCO、PdOC及PdH的几何构型进行了优化,得到PdCO和PdOC分子电子状态均为（X<sup>1</sup> ∑<sup>+</sup>）,对于PdCO分子,R<sub>PdC</sub>=0.1834 nm,R<sub>CO</sub>=0.1140 nm,∠PdCO=180°;对于PdOC分子,R<sub>PdO</sub>=0.2157 nm,R<sub>CO</sub>=0.1133,nm,∠PdOC=180°;PdH分子基态为<sup>2</sup>∑,R<sub>PdH</sub>=0.1526 nm。根据电子-振动近似理论计算了不同...
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| Main Authors: | , , , , , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
Editorial Department of Journal of Sichuan University (Natural Science Edition)
2009-01-01
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| Series: | 四川大学学报. 自然科学版 |
| Subjects: | |
| Online Access: | http://science.scu.edu.cn/thesisDetails?columnId=156467046&Fpath=home&index=0 |
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