For a representation of the one-electron orbitals in the united atom model one can use, in addition to the usual hydrogen-like orbitals, also extraordinary functions, continuous in the electron coordinates but having only piecewise continuous derivatives. Computations are made for H 2 + with a ...
United Atom Modeldoi:10.1002/0470845015.cud004This article has no abstract.John Wiley & Sons, LtdEncyclopedia of Computational Chemistry
A UA-chain model has been developed based on the CHARMM36(C36) all-atom lipid parameters, termed C36-UA, and agreed well withbulk, lipid membrane, and micelle formation of a surfactant. Moleculardynamics (MD) simulations of alkanes (heptane and pentadecane) wereused to test the validity of ...
Solid−Fluid and Solid−Solid Equilibrium in Hard Sphere United Atom Models of n-Alkanes: Rotator Phase Stability†.We present a study of the phase behavior for models of n-alkanes with chain lengths up to C21based on hard sphere united atom models of methyl and methylene groups, with ...
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2) united atom 联合原子 3) two coupling-atoms 耦合双原子 1. The entanglement degrees of two coupling-atoms interacting with a single-mode vacuum field in the Tavis-Cummings model were investigated by using quantum relative entropy. 用量子相对熵研究了耦合双原子与单模真空场相互作用系统的纠缠度...
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Super-high-order harmonic generation of a one dimensional united-atom by combined laser pulses 一维联合双原子在组合激光脉冲作用下的超高次谐波发射 www.ilib.cn 3. High-order harmonic generation of a united-atom model irradiated by combined laser pulses 联合双原子在组合脉冲辐照下的高次谐波发射 www....
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