Theoretical Studies on the Structure and Stability of B2F2 Molecule

Chem. J. Chinese Universities ›› 2002, Vol. 23 ›› Issue (5): 888.

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Theoretical Studies on the Structure and Stability of B₂F₂ Molecule

YU Hai-Tao^1,2, HUANG Xu-Ri¹, CHI Yu-Juan², FU Hong-Gang^1,2, DING Yi-Hong¹, LI Ze-Sheng¹, SUN Chia-Chung¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. College of Chemistry and Chemical Engineering, Heilongjiang University, Harbin 150080, China

Received:2001-01-08 Online:2002-05-24 Published:2002-05-24

Abstract

Abstract: The structure and stability of B₂F₂ molecule have been predicated by means of ab initio molecular orbital methods.The results show that the linear FBBF that has D_∞h symmetry and ³Σ_g electronic state is the most stable isomer.The F—B and B—B bond distances are 0.12942 and 0.14820 nm at UCCSD(T, full)/6-311 + G(2df) level of theory, respectively.The vibrational frequencies appear at 1860.00 cm^-1 and 1320.62 cm^-1.The dimerization enthalpy of BF(¹Σ_g⁺) and vertical ionic potential of the linear FBBFat UQCISD(T,full)/6-311 + G(2df)// UMP2(full)/6-311G(d)+ ZPVElevel of theory are 59.86 and 848.58 kJ/mol, respectively.

Key words: B₂F₂ molecule, Ab initio calculation, Molecular structure, Dimerization enthalpy

CLC Number:

O641.12

TrendMD:

YU Hai-Tao, HUANG Xu-Ri, CHI Yu-Juan, FU Hong-Gang, DING Yi-Hong, LI Ze-Sheng, SUN Chia-Chung. Theoretical Studies on the Structure and Stability of B₂F₂ Molecule[J]. Chem. J. Chinese Universities, 2002, 23(5): 888.

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Theoretical Studies on the Structure and Stability of B₂F₂ Molecule

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