Molecular Clusters: Potential Energy and Free Energy Surfaces. Quantum Chemical ab initio and Computer Simulation Studies

来自 Springer

阅读量:

68

作者:

P Hobza

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摘要:

Contents 1 Introduction 1.1 The hierarchy of interactions between elementary particles, atoms and molecules 1.2 The origin and phenomenological description of vdW interactions 2 Calculation of interaction energy 3 Vibrational frequencies 4 Potential energy surface 5 Free energy surface 6 Applications 6.1 Benzene...Arn clusters 6.2 Aromatic system dimers and oligomers 6.3 Nucleic acid-base pairs

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DOI:

10.1007/3-540-45621-X_12

被引量:

343

年份:

2001

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