Theoretical Studies on Structures and Properties of (NO)2+ Complex Cation

Chem. J. Chinese Universities ›› 2003, Vol. 24 ›› Issue (1): 113.

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Theoretical Studies on Structures and Properties of (NO)₂⁺ Complex Cation

SUN Li-Xiang¹, BU Yu-Xiang^1,2,3, CHEN Zhi-Da³

1. Department of Chemistry, Qufu Normal University , Qufu 273165, China;
2. Insitute of Theoretical Chemistry, Shandong University, Jinan 250100, China;
3. State Key Lab. of Rare-earth Materials and Its Application, Peking University, Beijing 100871, China

Received:2001-12-25 Online:2003-01-24 Published:2003-01-24

Abstract

Abstract: The NO dimer cation, (NO)₂⁺, has been studied by using density functional theory. The geometries and the harmonic vibrational frequency of (NO)₂⁺ have been calculated at B3LYP/ 6-311++G^* level. The results indicate that there are five stable doublet states. The ground state is determined to be the trans isomer with N-N bond linkage, which has C_2h symmetry. The relative stability of all stable geometric structures has been analyzed. The state-state correlation and the isomerization mechanism are predicted by searching the transition states and using the same methods.

Key words: NO dimer cation, Density function theory, Transition state

CLC Number:

O641

TrendMD:

SUN Li-Xiang, BU Yu-Xiang, CHEN Zhi-Da. Theoretical Studies on Structures and Properties of (NO)₂⁺ Complex Cation[J]. Chem. J. Chinese Universities, 2003, 24(1): 113.

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Theoretical Studies on Structures and Properties of (NO)₂⁺ Complex Cation

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