Theoretical Studies on the Structure and Stability of B2F2 Molecule

Hai Tao Yu; Xu Ri Huang; Yu Juan Chi; Hong Gang Fu; Yi Hong Ding; Ze Sheng Li; Chia Chung Sun

Theoretical Studies on the Structure and Stability of B₂F₂ Molecule

Hai Tao Yu
, Xu Ri Huang
, Yu Juan Chi
, Hong Gang Fu^*
, Yi Hong Ding
, Ze Sheng Li
, Chia Chung Sun

^*此作品的通讯作者

Jilin University
Hei Long Jiang University

科研成果: 期刊稿件 › 文章 › 同行评审

摘要

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. 129 42 and 0. 148 20 nm at UCCSD(T, full)/6-311+G(2df/) level of theory, respectively. The vibrational frequencies appear at 1 860. 00 cm^-1 and 1 320. 62 cm^-1. The dimerization enthalpy of BF(¹Σ⁺_g) and vertical ionic potential of the linear FBBF at UQCISD(T,full)/6-311+G(2df)// UMP2(full)/6-311+G(d)+ΔZPVE level of theory are 59. 86 and 848. 58 kJ/mol, respectively.

源语言	英语
页（从-至）	891-892
页数	2
期刊	Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities
卷	23
期	5
出版状态	已出版 - 5月 2002
已对外发布	是

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@article{0057c4fb923945b8b03752164e867d9f,

title = "Theoretical Studies on the Structure and Stability of B2F2 Molecule",

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 3Σg electronic state is the most stable isomer. The F-B and B-B bond distances are 0. 129 42 and 0. 148 20 nm at UCCSD(T, full)/6-311+G(2df/) level of theory, respectively. The vibrational frequencies appear at 1 860. 00 cm-1 and 1 320. 62 cm-1. The dimerization enthalpy of BF(1Σ+g) and vertical ionic potential of the linear FBBF at UQCISD(T,full)/6-311+G(2df)// UMP2(full)/6-311+G(d)+ΔZPVE level of theory are 59. 86 and 848. 58 kJ/mol, respectively.",

keywords = "Ab initio calculation, BF molecule, Dimerization enthalpy, Molecular structure",

author = "Yu, \{Hai Tao\} and Huang, \{Xu Ri\} and Chi, \{Yu Juan\} and Fu, \{Hong Gang\} and Ding, \{Yi Hong\} and Li, \{Ze Sheng\} and Sun, \{Chia Chung\}",

year = "2002",

month = may,

language = "English",

volume = "23",

pages = "891--892",

journal = "Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities",

issn = "0251-0790",

publisher = "Higher Education Press Limited Company",

number = "5",

}

TY - JOUR

T1 - Theoretical Studies on the Structure and Stability of B2F2 Molecule

AU - Yu, Hai Tao

AU - Huang, Xu Ri

AU - Chi, Yu Juan

AU - Fu, Hong Gang

AU - Ding, Yi Hong

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2002/5

Y1 - 2002/5

N2 - 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 3Σg electronic state is the most stable isomer. The F-B and B-B bond distances are 0. 129 42 and 0. 148 20 nm at UCCSD(T, full)/6-311+G(2df/) level of theory, respectively. The vibrational frequencies appear at 1 860. 00 cm-1 and 1 320. 62 cm-1. The dimerization enthalpy of BF(1Σ+g) and vertical ionic potential of the linear FBBF at UQCISD(T,full)/6-311+G(2df)// UMP2(full)/6-311+G(d)+ΔZPVE level of theory are 59. 86 and 848. 58 kJ/mol, respectively.

AB - 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 3Σg electronic state is the most stable isomer. The F-B and B-B bond distances are 0. 129 42 and 0. 148 20 nm at UCCSD(T, full)/6-311+G(2df/) level of theory, respectively. The vibrational frequencies appear at 1 860. 00 cm-1 and 1 320. 62 cm-1. The dimerization enthalpy of BF(1Σ+g) and vertical ionic potential of the linear FBBF at UQCISD(T,full)/6-311+G(2df)// UMP2(full)/6-311+G(d)+ΔZPVE level of theory are 59. 86 and 848. 58 kJ/mol, respectively.

KW - Ab initio calculation

KW - BF molecule

KW - Dimerization enthalpy

KW - Molecular structure

UR - https://www.scopus.com/pages/publications/0346639442

M3 - Article

AN - SCOPUS:0346639442

SN - 0251-0790

VL - 23

SP - 891

EP - 892

JO - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

JF - Kao Teng Hsueh Hsiao Hua Heush Hsueh Pao/ Chemical Journal of Chinese Universities

IS - 5

ER -

Theoretical Studies on the Structure and Stability of B2F2 Molecule

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Theoretical Studies on the Structure and Stability of B₂F₂ Molecule