Accurate Time dependent Wavepacket Calculation of O(1D)+HCl Reaction

Acta Scientiarum Naturalium Universitatis Pekinensis

Previous Articles Next Articles

Accurate Time dependent Wavepacket Calculation of O(¹D)+HCl Reaction

LIN Shiying¹, HAN Keli¹, ZHANG Zenghui²

¹National Key Laboratory of Molecular Reaction Dynamics, Chinese Academy of Sciences, Dalian, 116023; ²Department of Chemistry, New York University, New York, 10003, USA

Received:2000-07-13 Online:2001-03-20 Published:2001-03-20

O(¹D)+HCl反应的精确含时量子波包计算

林世鹰¹,韩克利¹,张增辉²

¹中国科学院大连化学物理研究所，分子反应动力学国家重点实验室，大连，116023；²纽约大学化学系，纽约，10003，美国

Abstract

Abstract: Accurate 3D time-dependent wavepacket calculation for the O(¹D)+HCl reaction has been carried out employing the BLRS potential energy surface(R Schinke.J Chem Phys, 1980, 80: 5510～5517). The calculated cross section values are close to the quasiclassical trajectory results and the rate constants are in excellent agreement with experimental results.

Key words: wavepacket, timedependent, potential energy surface, reaction cross section, reaction rate constant, ozone

摘要： 利用BLRS势能面(Schinke R.J Chem Phys, 1984, 80: 5510～5517)首次对O(¹D)+HCl反应进行了精确的三维含时量子波包计算。反应截面的计算结果与经典轨线结果符合得很好，反应速率的计算结果与实验结果也符合得非常好。

关键词: 波包, 含时, 势能面, 反应截面, 反应速率, 臭氧

CLC Number:

LIN Shiying,HAN Keli,ZHANG Zenghui. Accurate Time dependent Wavepacket Calculation of O(¹D)+HCl Reaction[J]. Acta Scientiarum Naturalium Universitatis Pekinensis.

林世鹰,韩克利,张增辉. O(¹D)+HCl反应的精确含时量子波包计算[J]. 北京大学学报（自然科学版）.

Add to citation manager EndNote|Ris|BibTeX

URL: https://xbna.pku.edu.cn/EN/

https://xbna.pku.edu.cn/EN/Y2001/V37/I2/282

[1]	WU Yazhen, LI Danyang, ZHANG Lin, DAI Hancheng. Modeling Study on the Impact of Climate Change on Air Pollution [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2023, 59(5): 854-870.
[2]	LI Jiayin, ZHOU Ming, NING Miao, SHI Xurong, YAN Gang, MA Qiang, LU Keding. Characteristics and Source Apportionment of VOCs in Suzhou, China [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2022, 58(4): 771-781.
[3]	SHI Wenbin, QU Kun, YAN Yu, QIU Peipei, WANG Xuesong, DONG Huabin. Circulation Classification and Source Analysis of Summer Ozone Pollution in Chengdu [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2022, 58(3): 565-574.
[4]	DU Yunsong, HUANG Ran, WANG Xinlu, QIN Momei, ZHANG Wenxian, ZHANG Yuzhong, YANG Yao, ZHANG Wei, LUO Bin, HU Yongtao, Armistead G. Russell. Implementing Reduced Form Model to Construct Ozone Isopleths and Its Application [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2021, 57(2): 311-321.
[5]	CHEN Hongshuo, LIU Yangsheng. Study on Deoiling Effect and Kinetics of Ozone Catalyzed Oxidation of Oil-bearing Clay [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2019, 55(6): 1152-1160.
[6]	HUANG Zhengchao, HONG Linan, YIN Peiling, WANG Xuesong, ZHANG Yuanhang. Source Apportionment and Transport Characteristics of Ozone in Baoding during Summer Time [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2018, 54(3): 665-672.
[7]	Linan HONG, Zhengchao HUANG, Momei QIN, Xuesong WANG. Simulation of Pollution Characteristics and Source Apportionment of Ozone in Tianjin during Summer Time [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2017, 53(5): 929-938.
[8]	DU Yixin, HU Yongyun. Stratospheric Temperature Trends in the 21st Century in CMIP5 Simulations [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2015, 51(6): 989-998.
[9]	CHEN Hao;WANG Xuesong;SHEN Jin;LU Keding;ZHANG Yuanhang. Ozone Source Apportionment of Typical Photochemical Pollution Episodes in the Pearl River Delta in Autumn [J]. , 2015, 51(4): 620-630.
[10]	TU Xiaolin;ZHENG Xiangdong;ZHAO Chunsheng. Variations in Total Ozone Observed at Longfengshan and Waliguan and Its Relationship with Synoptic Process [J]. , 2015, 51(4): 725-734.
[11]	SUN Yu;YANG Haijun. Coupled Model Studies of the Topography Effect on the Global Meridional Overturning Circulations [J]. , 2015, 51(4): 735-744.
[12]	HAN Jiarui,LI Li,FANG Xuekun,WU Jing,SU Shen,WEN Xinyuan,WU Yusheng,HU Jianxin. Estimate of Anthropogenic HCFC-142b Emission from China in 2012 by Interspecies Correlation [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2015, 51(1): 123-130.
[13]	NIE Teng,LI Xuan,WANG Xuesong,SHAO Min,ZHANG Yuanhang. Characteristics of the Spatial Distributions of Ozone-Precursor Sensitivity Regimes in Summer over Beijing [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2014, 50(3): 557-564.
[14]	PENG Li,GAO Wei,GENG Fuhai,RAN Liang,ZHOU Hourong. Analysis of Ozone Vertical Distribution in Shanghai Area [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2011, 47(5): 805-811.
[15]	RAN Liang,ZHAO Chunsheng,GENG Fuhai,PENG Li,ZHOU Guangqiang,YU Qiong,XU Jianming. Analysis of Nonmethane Organic Compounds (NMOCs) Measurements in Urban Shanghai [J]. Acta Scientiarum Naturalium Universitatis Pekinensis, 2010, 46(2): 199-206.

Accurate Time dependent Wavepacket Calculation of O(¹D)+HCl Reaction

O(¹D)+HCl反应的精确含时量子波包计算

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics