The Theoretical Calculation of Vibrational Force Fields and Spectral Frequencies of H3+O and H3+O(H2O)n(n=1,2,3) Ions

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (11): 1560.

• Articles • Previous Articles Next Articles

The Theoretical Calculation of Vibrational Force Fields and Spectral Frequencies of H₃⁺O and H₃⁺O(H₂O)_n(n=1,2,3) Ions

SUN Ze-Min, LI Jin-Shan, YAN Guo-Sen

Department of Chemistry, Sichuan University, Chengdu, 610064

Received:1992-12-10 Revised:1993-06-01 Online:1993-11-24 Published:1993-11-24

Abstract

Abstract: The paper calculates theoretically the vibrational force fields of H₃⁺O(H₂O)_n(n=0-3) ions with the model potential function method of polyatomic molecule and predicts these ions' vibrational frequencies.The results of H₃⁺ Oand H⁹⁺O₄ ions' vibrational frequencies are better than those of the ab initio gradient method's.This thesis gives first threoretical values of stretching vibration frequencies of H₅⁺O₂ and H⁷⁺O₃.

Key words: Hydronium ion, Model potential function method, Vibrational frequency, Forceconstant

TrendMD:

SUN Ze-Min, LI Jin-Shan, YAN Guo-Sen . The Theoretical Calculation of Vibrational Force Fields and Spectral Frequencies of H₃⁺O and H₃⁺O(H₂O)_n(n=1,2,3) Ions[J]. Chem. J. Chinese Universities, 1993, 14(11): 1560.

[1]	ZHU Hua¹* , XIE Dai-Qian². Theoretical Studies on Vibrational Frequencies and Decomposition Channels of HXeBr [J]. Chem. J. Chinese Universities, 2008, 29(1): 174.
[2]	MO Yi, LI Le-Min . Influence of the Computation Conditions on the Results in Density Functional Calculations [J]. Chem. J. Chinese Universities, 2001, 22(1): 81.
[3]	XU Xue-Jun, XUE Ying, XIE Dai-Qian, YAN Guo-Sen . Studies on Vibrational Spectra and Normal Coordinate Analysis of Hexabrominedisilane [J]. Chem. J. Chinese Universities, 1999, 20(6): 941.
[4]	SUN Ze-Min, WANG Feng, TANG Zuo-Hua, YAN Guo-Sen. The Molecular Force Fields and Vibrational Spectra of Intermolecular Hydrogen Bonded Molecules [J]. Chem. J. Chinese Universities, 1996, 17(4): 633.
[5]	LI Xue-Kui, WANG Chang-Sheng, SUN Jia-Zhong. Optimal Structure and Vebrational Spectra of (H₂O)_n⁺(n+1,2) [J]. Chem. J. Chinese Universities, 1996, 17(12): 1909.
[6]	ZHOU Li-Xin, TIAN An-Min, LI Ju-Cai, CHEN Yi-Zhao, YAN Guo-Sen. An Ab Initio Study of 3,4-Dithiosquaric Acid [J]. Chem. J. Chinese Universities, 1996, 17(1): 117.
[7]	CAO Ze-xing, SUN Ze-min, YAN Guo-sen . Studies on Model Potential Function and MNDO, MINDO/3 Method of Force Fields for Polyatomic Molecules [J]. Chem. J. Chinese Universities, 1992, 13(3): 398.

The Theoretical Calculation of Vibrational Force Fields and Spectral Frequencies of H₃⁺O and H₃⁺O(H₂O)_n(n=1,2,3) Ions

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 7

Recommended Articles

Metrics

Comments