Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

doi:10.1088/1674-1056/23/2/023301

中国物理B ›› 2014, Vol. 23 ›› Issue (2): 23301-023301.doi: 10.1088/1674-1056/23/2/023301

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

李永庆, 宋朋, 马凤才

Department of Physics, Liaoning University, Shenyang 110036, China

收稿日期:2013-04-25 修回日期:2013-05-22 出版日期:2013-12-12 发布日期:2013-12-12
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11274149 and 11374353), the Natural Science Foundation of Liaoning Province, China (Grant No. 20121032), the Scientific Research Foundation for Doctors of Liaoning University，the Natural Science Foundation of Liaoning University, and the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology, China (Grant No. F12-254-1-00).

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

Li Yong-Qing (李永庆), Song Peng (宋朋), Ma Feng-Cai (马凤才)

Department of Physics, Liaoning University, Shenyang 110036, China

Received:2013-04-25 Revised:2013-05-22 Online:2013-12-12 Published:2013-12-12
Contact: Li Yong-Qing, Ma Feng-Cai E-mail:yqli@lnu.edu.cn;fcma@lnu.edu.cn
About author:33.15.Hp; 31.15.Vq
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11274149 and 11374353), the Natural Science Foundation of Liaoning Province, China (Grant No. 20121032), the Scientific Research Foundation for Doctors of Liaoning University，the Natural Science Foundation of Liaoning University, and the Program of Shenyang Key Laboratory of Optoelectronic Materials and Technology, China (Grant No. F12-254-1-00).

摘要/Abstract

摘要： A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite one-electron basis-set limit. The dual-level method is tested on the extrapolation of the full correlation in coupled-cluster singles and doubles and in the case also a noniterative perturbative correction for connected triple energies for the C_3v and D_3h structures of ammonia, with correlation-consistent basis sets of the type cc-pVXZ (X=D,T,Q,5,6) and aug-cc-pVXZ (X=D,T,Q,5). For testing and comparison purposes, the energies reported by Klopper [J. Comput. Chem. 22 1306 (2001)] have been taken. From a corresponding extrapolation of CCSD(T)/AVXZ energies for X =4, 5, we obtain total inversion barriers of 1833.87 cm^-1/1832.33 cm^-1 for the two/three-parameter extrapolation rules, which are in good agreement with other theoretical extrapolation and empirical values in the literature.

关键词: inversion barrier, ammonia, complete basis set limit, low-cost

Abstract: A scheme based on treating uniform singlet-pair and triplet-pair interactions is suggested to extrapolate electron correlation energy of ammonia, calculated at two basis-set levels of ab initio theory in the infinite one-electron basis-set limit. The dual-level method is tested on the extrapolation of the full correlation in coupled-cluster singles and doubles and in the case also a noniterative perturbative correction for connected triple energies for the C_3v and D_3h structures of ammonia, with correlation-consistent basis sets of the type cc-pVXZ (X=D,T,Q,5,6) and aug-cc-pVXZ (X=D,T,Q,5). For testing and comparison purposes, the energies reported by Klopper [J. Comput. Chem. 22 1306 (2001)] have been taken. From a corresponding extrapolation of CCSD(T)/AVXZ energies for X =4, 5, we obtain total inversion barriers of 1833.87 cm^-1/1832.33 cm^-1 for the two/three-parameter extrapolation rules, which are in good agreement with other theoretical extrapolation and empirical values in the literature.

Key words: inversion barrier, ammonia, complete basis set limit, low-cost

中图分类号: (Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics))

33.15.Hp

31.15.vq (Electron correlation calculations for polyatomic molecules)

李永庆, 宋朋, 马凤才. Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit[J]. 中国物理B, 2014, 23(2): 23301-023301.

Li Yong-Qing (李永庆), Song Peng (宋朋), Ma Feng-Cai (马凤才). Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit[J]. Chin. Phys. B, 2014, 23(2): 23301-023301.

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Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

Accurate equilibrium inversion barrier of ammonia by extrapolation to the one-electron basis set limit

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