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

doi:10.1088/1674-1056/ad04c6

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.

Keywords: ab initio methods potential energy surfaces vibration frequencies coupled resonance infrared spectra

Received: 01 August 2023
Revised: 24 September 2023
Accepted manuscript online: 19 October 2023

PACS:	31.15.A-	(Ab initio calculations)
	31.50.Bc	(Potential energy surfaces for ground electronic states)
	33.20.Ea	(Infrared spectra)
	33.20.Tp	(Vibrational analysis)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 52002318 and 22103061).

Corresponding Authors: Jian-Gang Xu, Yun-Guang Zhang
E-mail: xjgo@xupt.edu.cn;zygsr2010@163.com

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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⁺ 2024 Chin. Phys. B 33 013101

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

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