The frequencies of the normal vibration and spectral entropy of diborane

Abstract

The effect of Coriolis perturbation on the vibrational levels are discussed by means of the group theory. It is considered as reasonable that the fundamental \n\9 was assigned to 950cm-1 on the basis of analyzing the cause for the failure to observe \n\9 in the vapor and the influence of Coriolis perturbation. The direct summation has been used for the calculation of the rotational and vibrational partition functions, assuming the non-rigid rotator -- harmonic oscillator approximation. The calculated values of spectral entropy for 10B2H6 and 11B2H6 are given in the range 100-2500 K. The results show that the higher the rotational levels are, the more remarkable the changes introduced by centrifugal distortion are as compared with the rigid rotator.

Key words: ENTROPY, DIBORANE, FREQUENCY OF VIBRATION, PERTURBATION THEORY, CORIOLIS PERTURBATION

CLC Number:

O641

Cite this article

HONG PINJIE;WU ZONGMIN. The frequencies of the normal vibration and spectral entropy of diborane[J]. Acta Chimica Sinica, 1983, 41(11): 977-984.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

[1]	Jia Yanggang, Chen Shijie, Shao Xia, Cheng Jie, Lin Na, Fang Daolai, Mao Aiqin, Li Canhua. Preparation and High-performance Lithium-ion Storage of Cobalt-free Perovskite High-entropy Oxide Anode Materials [J]. Acta Chimica Sinica, 2023, 81(5): 486-495.
[2]	Zhao Zhenxin, Yao Yikun, Chen Jiajun, Niu Rong, Wang Xiaomin. A High-entropy Phosphate Cathode Host towards High-stability Lithium-sulfur Batteries [J]. Acta Chimica Sinica, 2023, 81(5): 496-501.
[3]	Feng Boxu, Zhuang Xiaodong. Carbon-Enriched meso-Entropy Materials: from Theory to Cases [J]. Acta Chimica Sinica, 2020, 78(9): 833-847.
[4]	Zhang Ying, Li Mingtao, Yang Bolun. Reaction Mechanism of Hydrogen Generation from Hydrolysis of BH₄^-: Quantum Chemistry Computing [J]. Acta Chimica Sinica, 2013, 71(05): 769-776.
[5]	YI Ping-Gui, ZHOU Ji-Ming, WANG Chao-Xu, YU Xian-Yong, LI Xiao-Fang, CHEN Jian, LIU Zheng-Jun. Theoretical Study of Excited State Proton Transfer of 2-Phenyl- benzotriazole Derivatives with Different Proton Donor [J]. Acta Chimica Sinica, 2011, 69(14): 1645-1653.
[6]	GAO Cai, CHEN Kai-Song, YE Bin, YANG Suo, LIU Xiang-Nong, JIANG Bin. Calorimetric Study on the Enthalpy Relaxation in Sorbitol Based on the Configurational Entropy Model [J]. Acta Chimica Sinica, 2011, 69(01): 37-45.
[7]	CHEN Tian-Na, TANG Ye-Peng, XIAO He-Ming. A Theoretical Study on the Dimerization of α-Bicyclo-HMX [J]. Acta Chimica Sinica, 2010, 68(19): 1986-1990.
[8]	YE Zhao-Lian, LI Ping, BI Cheng-Lu, HOU Hui-Qi. Study on the Formation Rate Constant of C₁₂H₁₀O-OH Adduct by Adding Inner-standard Substance [J]. Acta Chimica Sinica, 2010, 68(19): 2007-2012.
[9]	LIU Yue-Jie, ZHAO Zeng-Xia, SONG Ming-Xing, ZHANG Hong-Xing, SUN Jia-Zhong. Theoretical Studies on the Low-Lying Excited States of Aluminum Cyanide (AlCN) and Its Ions [J]. Acta Chimica Sinica, 2010, 68(17): 1687-1691.
[10]	GENG Zhi-Yuan, WANG Yu-Zhi, WANG Yong-Cheng, LIANG Dun-Xi, CHENG Yu, SUN Xiao-Jian. Theoretical Study on the Reaction Mechanism of n-Butene Anion with N₂O in Gas Phase [J]. Acta Chimica Sinica, 2010, 68(05): 391-402.
[11]	LIU Hong*^,1; CHEN Yan-Qin ;WANG Yi-Bo² . Nature and Structural Property of Complexes of Silicane with Hydrogen Halides [J]. Acta Chimica Sinica, 2008, 66(3): 301-307.
[12]	GENG Zhi-Yuan*; LIANG Jun-Xi; WANG Yong-Cheng; HAN Yan-Xia ;YAN Peng-Ji. Theoretical Study Reaction of C4H5- with N2O in Gas Phase [J]. Acta Chimica Sinica, 2008, 66(3): 325-334.
[13]	. Molecular Simulation of Elastic Property for Solidified System of Hydroxyl Terminated Polybutadiene and 2,6-Toluenediisocyanate [J]. Acta Chimica Sinica, 2008, 66(23): 2579-2584.
[14]	LIANG, Xue ^a,b WANG, Yi-Bo^*,a,b. Conventional H-bond (X—H…Y) vs. X—H…π Interaction？ A Theoretical Investigation of the Nature of Borazine- Hydrogen Halide Interactions [J]. Acta Chimica Sinica, 2008, 66(12): 1385-1390.
[15]	XIAN De-Ling; HUANG Ke-Long*; LIU Su-Qin; XIAO Jing-Yi. Thermodynamic Partitioning Behavior of Neutral Aromatic Solutes in Liposome Electrokinetic Chromatography [J]. Acta Chimica Sinica, 2007, 65(23): 2663-2668.

乙硼烷的简正振动频率和光谱熵