校園頭條

【研究發展處訊】

化學系呂世伊教授發表最新期刊論文

Calculations of Electronic Excitation Energies and Excess Electric Dipole Moments of Solvated p-Nitroaniline with the EOM-CCSD-PCM Method

作者：Shih-I Lu, Li-Ting Gao

JOURNAL OF PHYSICAL CHEMISTRY A

卷：122  期: 29  頁碼：6062-6070

出版日期：2018年7月26日(SCI)

摘要：

In this research, we present computational evidence utilizing vertical electronic excitation energies and the corresponding excess dipole moments of solvated para-nitroaniline (pNA). The properties of interest are calculated by employing the equation of motion coupled-cluster together with single and double excitations (EOM-CCSD). Solvent effects are included through the polarizable continuum model (PCM) with the state-specific (SS) formalism and the perturbation theory energy and density (PTED) approach. We examine the ground state equilibrium geometry of pNA in different environments to yield the symmetry of the stable conformer of solvated pNA is C_s but is also C_2v. By employing the calculated vertical excitation energies overestimate experiment, our calculations confirm the consistency of the calculated excess dipole moments with comparable documented results. Lastly, specific to this study, dissimilar environmental models, such as the linear-response (LR), and variants of the corrected linear-response (cLR and cLR0) formalisms in the context of the EOM-CCSD-PCM-PTED, are assessed against those from the SS formalism.

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