Theoretical calculation of valence shell ionization potentials of XF3(X=N, P, As) using the equation-of-motion coupled cluster method-Reference-Cited by-同舟云学术

Theoretical calculation of valence shell ionization potentials of XF3(X=N, P, As) using the equation-of-motion coupled cluster method

Published:2011 Issue:5 Volume:60 Page:053301
ISSN:1000-3290
Container-title:Acta Physica Sinica
language:
Short-container-title:Acta Phys. Sin.

Author:

Tang Hai-Yan ,Chen Heng-Jie ,Zhou Xue-Ping ,Cheng Xin-Lu ,

Abstract

The equation-of-motion coupled cluster method with full inclusion of singles and doubles (EOM-CCSD) is applied to evaluate the vertical ionization potential (VIP) of XF3(X=N,P,As). At the same time, symmetry adapted cluster configuration interaction (SAC-CI), the outer valence shell Green function (OVGF) and partial third order approximation (P3) are also employed. Comparison with results of some experiments show average errors of 0.2 eV in the whole valence shell ionization region and are better than OVGF and P3 values and similar to the SAC-CI values. With the increase of basis set, the difference of the first VIP value between the EOM-CCSD and experimental becomes smaller and the different is about 0.03 eV. According to results from SAC-CI, OVGF, P3 and EOM-CCSD of NF3 and PF3, we can conclude that the first IP of AsF3 is not 12.3 eV but about 12.8 eV, the valence shell ionization potentials are 12.64,15.23,16.30,17.37,18.05 and 21.98 eV.

Publisher

Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences

Subject

General Physics and Astronomy

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