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2012•Journal of Shandong Institute of Light IndustryRequires access

Quantum Chemical Calculations On(AP)_2Ge(IV) Complex

MA Wan-yong

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Abstract

The geometrical configuration of(AP)2Ge(Ⅳ) complex is optimized at the B3LYP/LANL2DZ level based on the density functional theory(DFT) method.The B3LYP/6-31+G(d) level method has also been chosen for the further study.The atomic charge distribution is determined through the natural bond orbital(NBO) analyses.Frontier molecular orbits and IR spectrum of the(AP)2Ge(Ⅳ) compound are respectively discussed.Also,the calculated vibration frequencies were also confirmed.

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What this paper is about

The geometrical configuration of(AP)2Ge(Ⅳ) complex is optimized at the B3LYP/LANL2DZ level based on the density functional theory(DFT) method.The B3LYP/6-31+G(d) level method has also been chosen for the further study.The atomic charge distribution is determined through the natural bond orbital(NBO) analyses.Frontier molecular orbits and IR spectrum of the(AP)2Ge(Ⅳ) compound are respectively discussed.Also,the calculated vibration frequencies were also confirmed.

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Available abstract

The geometrical configuration of(AP)2Ge(Ⅳ) complex is optimized at the B3LYP/LANL2DZ level based on the density functional theory(DFT) method.The B3LYP/6-31+G(d) level method has also been chosen for the further study.The atomic charge distribution is determined through the natural bond orbital(NBO) analyses.Frontier molecular orbits and IR spectrum of the(AP)2Ge(Ⅳ) compound are respectively discussed.Also,the calculated vibration frequencies were also confirmed.

Key concepts: Natural bond orbital, Density functional theory, Computational chemistry, Charge density, Atomic orbital, Chemistry, Molecular orbital, Physics

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