Gaussian density functional calculations on hydrogen-bonded systems
Gaussian density functional calculations on hydrogen-bonded systems
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DOI：
10.1021/ja00037a055
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发表时间：
1992-05
影响因子：
15
通讯作者：
Fiona Sim;A. S. Amant;I. Pápai;D. Salahub
中科院分区：
文献类型：
--
作者：
Fiona Sim;A. S. Amant;I. Pápai;D. Salahub
As a test of the applicability of the density functional theory to systems containing hydrogen bonds, linear combination of Gaussian type orbitals-local density calculations have been performed on two intermolecular and two intramolecular hydrogen-bonded systems. A comparison is made of results using the local density approximation (LDA) and those including nonlocal density gradient type corrections, using two different nonlocal functionals. The calculated minimum energy structures for the water dimer and the formamid-water complex are presented
