Schwingungsverhalten von Schraubenfedern

Meissner, Manfred; Schorcht, Hans-Jürgen; Kletzin, Ulf; Wanke, Klaus

doi:10.1007/978-3-642-39123-1_7

Cited by 1 publication

(1 citation statement)

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“…This led to the development of numerous methods with a CCSD reference state and where a spectrum of electronic states is obtained in a single calculation. Examples are the Equation of Motion Coupled Cluster Singles and Doubles (EOM-CCSD) method [11][12][13][14], including its spin-flip [15][16][17], completely renormalized [18][19][20][21] and simplified variants [22][23][24][25], as well as the Fock Space Coupled Cluster (FSCC) group of methods [26][27][28]. The major advantages of the FSCCSD method over the EOM-CCSD approach are the size extensivity of electronicallyexcited states and correct description of charge transfer excitations [29].…”

Section: Introductionmentioning

confidence: 99%

Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

Tecmer

González-Espinoza

2018

Phys. Chem. Chem. Phys.

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We present a comprehensive relativistic coupled cluster study of the electronic structures of the ThO and ThS molecules in the spinor basis. Specifically, we use the single-reference coupled cluster and the multi-reference Fock Space Coupled Cluster (FSCC) methods to model their ground and electronically-excited states. Two variants of the FSCC method have been investigated: (a) one where the electronic spectrum is obtained from sector (1,1) of the Fock space, and (b) another where the excited states come from the doubly attached electronic states to the doubly charged systems (ThO2+ and ThS2+), that is, from sector (0,2) of the Fock space. Our study provides a reliable set of spectroscopic parameters such as bond lengths, excitation energies, and vibrational frequencies, as well as a detailed analysis of the electron correlation effects in the ThO and ThS molecules. Finally, we examine the first ionization potential and electron affinity of the above mentioned molecules.

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