Ab initio determination of the interaction hyperpolarizability for the H-bond complex NH₃-HF

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters, Part I

Article type: Research Article

Authors: Di, Wu^a | Zhi-Ru, Li^{a; *} | Yi-Hong, Ding^a | Man, Zhang^a | Zhi-Ren, Zheng^b | Bing-Qiang, Wang^a | Xi-Yun, Hao^a

Affiliations: [a] State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, P.R. China | [b] Department of Physics, Jilin University, Changchun 130023, P.R. China

Correspondence: [*] Corresponding author: Professor Li Zhi-Ru, Tel.: +86 431 8498964; Fax: +86 431 8945942; E-mail: LZR@mail.jlu.edu.cn.

Abstract: The static dipole moment (μ0), polarizability (α0) and first hyperpolarizability (β0) of the hydrogen bond complex NH3-HF with a equivalent triple π-type hydrogen bond are investigated by means of ab initio methods at the MP2 level based on the QCISD potential energy surface. The full counterpoise (CP) method is applied in the studies of the intermolecular interaction contributions to the above properties. The first hyperpolarizability obtained is 31.76 a.u. The results of the intermolecular interaction contributions to the above properties are 26% for μ0, -4.2% for α0 and 10.0% for β0.

Keywords: Ab initio, hydrogen bond, dipole moment, polarizability, hyperpolarizability, counterpoise method

DOI: 10.3233/JCM-2004-4307

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 3, pp. 301-306, 2004