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Liu W, Franke R. Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2). J Comput Chem. 2002;23(5):564-75doi: 10.1002/jcc.10030.
Liu, W., & Franke, R. (2002). Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2). Journal of computational chemistry, 23(5), 564-75. https://doi.org/10.1002/jcc.10030
Liu, Wenjian, and Franke, Robert. "Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2)." Journal of computational chemistry vol. 23,5 (2002): 564-75. doi: https://doi.org/10.1002/jcc.10030
Liu W, Franke R. Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2). J Comput Chem. 2002 Apr 15;23(5):564-75. doi: 10.1002/jcc.10030. PMID: 11948583.
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J Comput Chem. 2002 Apr 15;23(5):564-75. doi: 10.1002/jcc.10030.

Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH(3))(2)Cl(2).

Journal of computational chemistry

Wenjian Liu, Robert Franke

Affiliations

  1. Institute for Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, 100871 Beijing, People's Republic of China. [email protected]

PMID: 11948583 DOI: 10.1002/jcc.10030

Abstract

Platinum monohydride is taken as an example to compare the performance of various relativistic and correlation approaches, such as all-electron DPT (direct perturbation theory), ECP (effective core potential); RSPT2, RSPT3 (second- and third-order multireference Rayleigh-Schrödinger perturbation theory), CCSD(T) (coupled-cluster with singles, doubles, and perturbative triples), as well as the four-component relativistic density functional theory. It is shown that first-order DPT performs significantly better than the (first-order) Breit-Pauli Hamiltonian. The performance of different approaches for the excitation energies of the platinum diatomics is discussed critically. The molecular spectroscopic constants for PtF and PtCl are predicted for the first time. The geometric data for several isomers of cis- and trans-Pt(NH(3))(2)Cl(2) are reported. The corresponding energetic data are calculated at relativistic all-electron and ECP-CCSD(T) as well as four-component relativistic density functional levels of theory. Contrary to previous results, it is found that the two C(2v) isomers of cis-Pt(NH(3))(2)Cl(2) are marginally separated in energy, which could be ascribed to Cl-H interactions.

Copyright 2002 Wiley Periodicals, Inc.

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