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通过电子碰撞光谱和从头算计算研究锗氟化物的价态和里德堡态

Studies on GeF Valence and Rydberg States by Electron Impact Spectroscopy and Ab Initio Calculations.

作者信息

Ohtomi S, Hoshino M, Suga A, Kato H, Duflot D, Limão-Vieira P, Tanaka H

机构信息

Department of Physics, Sophia University , Tokyo 102-8554, Japan.

Université de Lille, UMR 8523 - Physique des Lasers Atomes et Molécules , F-59000 Lille, France.

出版信息

J Phys Chem A. 2016 Nov 23;120(46):9170-9177. doi: 10.1021/acs.jpca.6b09138. Epub 2016 Nov 11.

Abstract

Electron energy loss (EEL) spectra of GeF have been measured with incident electrons at 100 eV for 5° scattering angle and at 30 eV for 30° scattering angle, while sweeping the energy loss over the range 7.0-18.0 eV. Low-lying excited triplet, singlet, valence, and Rydberg states are investigated and the assignments supported by quantum chemical ab initio calculations. This provides the first comprehensive investigation of all singlet and triplet excited electronic states of germanium tetrafluoride up to the first ionization energy. The Rydberg series converging to the (lowest) ionization energy limits of GeF are also identified according to the magnitude of the quantum defects (δ).

摘要

已在5°散射角下用100 eV的入射电子以及在30°散射角下用30 eV的入射电子测量了GeF的电子能量损失(EEL)光谱,同时将能量损失扫描范围设定为7.0 - 18.0 eV。研究了低激发三重态、单重态、价态和里德堡态,并通过量子化学从头算计算支持了这些归属。这首次全面研究了四氟化锗直至第一电离能的所有单重态和三重态激发电子态。还根据量子亏损(δ)的大小确定了收敛到GeF(最低)电离能极限的里德堡系列。

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