Login In
Citation:
Zhang Yan-Jun, Li Zong-He, Cao Xiao-Yan. Calculation on the Dynamics and Vibrational State Distribution of Product CN for the Reaction Hydrocyanic Acid and Chlorine[J]. Acta Physico-Chimica Sinica,
;1999, 15(01): 10-14.
doi:
10.3866/PKU.WHXB19990103
-
In this paper, based on ab initio methods, the intrinsic reaction coordinate (IRC)of the reaction HCN+Cl→HCl+CN is traced at the basis level of UHF/6-311G. Along the IRC, the dynamical properties of the reaction are investigated. The theoretical rate constants of the conventional transition-state theory and variational transition-state theory are calculated, and they are for experimental reference. The product vibrational state distribution of CN for the reaction HCN(004,302)+Cl→HCl+CN is also calculated by the subroutine which is compiled using vibration transtion probability formula based on SCP-IOS theory. The calculated results are in od agreement with experiments.
-
Keywords:
-
Hydrocyanic acid
, - Product state distribution,
- Ab initio
-
-
-
-
-
[1]
Yu'ang Liu , Yuechao Wu , Junyu Huang , Tao Wang , Xiaohong Liu , Tianying Yan . Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method. University Chemistry, 2025, 40(3): 215-222. doi: 10.12461/PKU.DXHX202407112
-
[2]
Xue Dong , Xiaofu Sun , Shuaiqiang Jia , Shitao Han , Dawei Zhou , Ting Yao , Min Wang , Minghui Fang , Haihong Wu , Buxing Han . 碳修饰的铜催化剂实现安培级电流电化学还原CO2制C2+产物. Acta Physico-Chimica Sinica, 2025, 41(3): 2404012-. doi: 10.3866/PKU.WHXB202404012
-
[3]
Lijuan Wang , Yuping Ning , Jian Li , Sha Luo , Xiongfei Luo , Ruiwen Wang . Enhancing the Advanced Nature of Natural Product Chemistry Laboratory Courses with New Research Findings: A Case Study of the Application of Berberine Hydrochloride in Photodynamic Antimicrobial Films. University Chemistry, 2024, 39(11): 241-250. doi: 10.12461/PKU.DXHX202403017
-
[1]
Metrics
- PDF Downloads(2144)
- Abstract views(3083)
- HTML views(37)
DownLoad: