X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

被引：15

作者：

Myhre, Rolf H. ^{[1
,4
]}

Coriani, Sonia ^{[2
,5
]}

Koch, Henrik ^{[1
,3
]}

机构：

[1] Norwegian Univ Sci & Technol, Dept Chem, NTNU, N-7491 Trondheim, Norway

[2] Tech Univ Denmark, DTU Chem, DK-2800 Lyngby, Denmark

[3] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy

[4] Univ Oslo, Hylleraas Ctr Quantum Mol Sci, Dept Chem, N-0315 Oslo, Norway

[5] Aarhus Univ, Aarhus Inst Adv Studies, DK-8000 Aarhus C, Denmark

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 45期

关键词：

DIAGRAMMATIC CONSTRUCTION SCHEME; POLARIZATION PROPAGATOR; EXCITATION-SPECTRA; ABSORPTION SPECTRA; MOLECULAR-SYSTEMS; SHELL MOLECULES; EXCITED-STATES; BASIS-SETS; CONFORMERS; APPROXIMATION;

D O I：

10.1021/acs.jpca.9b06590

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The coupled cluster models CCSD and CC3 are used to investigate the (core) excited states and ionization energies of glycine in the gas phase. Excited states and ionization energies in the UV spectral range are calculated using a standard coupled cluster linear response, while core-level excited states and ionization potentials are calculated using the core-valence separation approximation. The temperature dependence from different conformers is also assessed.

引用

页码：9701 / 9711

页数：11

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