Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

Chaudhuri P; Canuto S

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Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

机译：气相中氢键结合的甘氨酸簇的多体能量分解

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A detailed analysis of the many-body contribution to the interaction energies of the gas-phase hydrogen-bonded glycine clusters, (Gly)(N), N = 1-4 is presented. The energetics of the hydrogen-bonded dimer, trimer and tetramer complexes have been analyzed using density-functional theory. The magnitude of the two-through four-body energy terms have been calculated and compared. The relaxation energy and the two-body energy terms are the principal contributors to the total binding energy. Four-body contribution is negligible. However, the three-body contribution is found to be sizable and the formation of the cyclic glycine trimer presents geometric strains that make it less favorable.

机译：详细分析了多体对气相氢键合甘氨酸簇的相互作用能的贡献，（Gly）（N），N = 1-4。氢键二聚体，三聚体和四聚体配合物的能量学已使用密度泛函理论进行了分析。已经计算并比较了两个到四个体能量项的大小。弛豫能量和两体能量项是总结合能的主要贡献者。四体贡献微不足道。然而，发现三体的贡献是相当大的，并且环状甘氨酸三聚体的形成呈现出使其不那么有利的几何应变。

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《Chemical Physics Letters》 |2010年第3期|共5页
作者
Chaudhuri P; Canuto S;
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Many-body energy decomposition; hydrogen-bonded glycine clusters; gas-phase;

机译：多体能量分解氢键甘氨酸簇气相;

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1. Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase [J] . Chaudhuri P, Canuto S Chemical Physics Letters . 2010,第1a3期

机译：气相中氢键结合的甘氨酸簇的多体能量分解
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Many-body energy decomposition of hydrogen-bonded glycine clusters in gas-phase

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