Ab initio potential energy surface and anharmonic vibration spectrum of NF3+

doi:10.1088/1674-1056/ad04c6

中国物理B ›› 2024, Vol. 33 ›› Issue (1): 13101-13101.doi: 10.1088/1674-1056/ad04c6

Ab initio potential energy surface and anharmonic vibration spectrum of NF₃⁺

Yan-Nan Chen(陈艳南), Jian-Gang Xu(徐建刚)^†, Jiang-Peng Fan(范江鹏), Shuang-Xiong Ma(马双雄), Tian Guo(郭甜), and Yun-Guang Zhang(张云光)^‡

School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China

收稿日期:2023-08-01 修回日期:2023-09-24 接受日期:2023-10-19 出版日期:2023-12-13 发布日期:2023-12-28
通讯作者: Jian-Gang Xu, Yun-Guang Zhang E-mail:xjgo@xupt.edu.cn;zygsr2010@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 52002318 and 22103061).

Ab initio potential energy surface and anharmonic vibration spectrum of NF₃⁺

Yan-Nan Chen(陈艳南), Jian-Gang Xu(徐建刚)^†, Jiang-Peng Fan(范江鹏), Shuang-Xiong Ma(马双雄), Tian Guo(郭甜), and Yun-Guang Zhang(张云光)^‡

School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China

Received:2023-08-01 Revised:2023-09-24 Accepted:2023-10-19 Online:2023-12-13 Published:2023-12-28
Contact: Jian-Gang Xu, Yun-Guang Zhang E-mail:xjgo@xupt.edu.cn;zygsr2010@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 52002318 and 22103061).

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摘要/Abstract

摘要： Potential energy surfaces (PESs), vibrational frequencies, and infrared spectra are calculated for NF₃⁺ using ab initio calculations, based on UCCSD(T)/cc-pVTZ combined with vibrational configuration interaction (VCI). Based on an iterative algorithm, the surfaces (SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q₆ symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF₃⁺ are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra. Modal antisymmetric stretching ν₅ and symmetric stretching ν₆ exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.

关键词: ab initio methods, potential energy surfaces, vibration frequencies, coupled resonance, infrared spectra

Abstract: Potential energy surfaces (PESs), vibrational frequencies, and infrared spectra are calculated for NF₃⁺ using ab initio calculations, based on UCCSD(T)/cc-pVTZ combined with vibrational configuration interaction (VCI). Based on an iterative algorithm, the surfaces (SURF) program adds automatic points to the lattice representation of the potential function, the one-dimensional and two-dimensional PESs are calculated after reaching a convergence threshold, finally the smooth image of the potential energy surface is fitted. The PESs accurately account for the interaction between the different modes, with the mode q₆ symmetrical stretching vibrations having the greatest effect on the potential energy change of the whole system throughout the potential energy surface shift. The anharmonic frequencies are obtained when the VCI matrix is diagonalized. Fundamental frequencies, overtones, and combination bands of NF₃⁺ are calculated, which generate the degenerate phenomenon between their frequencies. Finally, the calculated anharmonic frequency is used to plot the infrared spectra. Modal antisymmetric stretching ν₅ and symmetric stretching ν₆ exhibit a phenomenon of large-intensity borrowing. This study can provide data to support the characterization in the laboratory.

Key words: ab initio methods, potential energy surfaces, vibration frequencies, coupled resonance, infrared spectra

中图分类号: (Ab initio calculations)

31.15.A-

31.50.Bc (Potential energy surfaces for ground electronic states) 33.20.Ea (Infrared spectra) 33.20.Tp (Vibrational analysis)

Yan-Nan Chen(陈艳南), Jian-Gang Xu(徐建刚), Jiang-Peng Fan(范江鹏), Shuang-Xiong Ma(马双雄), Tian Guo(郭甜), and Yun-Guang Zhang(张云光). Ab initio potential energy surface and anharmonic vibration spectrum of NF₃⁺[J]. 中国物理B, 2024, 33(1): 13101-13101.

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Ab initio potential energy surface and anharmonic vibration spectrum of NF₃⁺

Ab initio potential energy surface and anharmonic vibration spectrum of NF₃⁺

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