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On the quantum theory of molecules.
Sutcliffe BT, Woolley RG. Sutcliffe BT, et al. Among authors: woolley rg. J Chem Phys. 2012 Dec 14;137(22):22A544. doi: 10.1063/1.4755287. J Chem Phys. 2012. PMID: 23249081
Central to this theory is the idea of a potential energy surface (PES). It was assumed that such a surface could be constructed using eigensolutions of the Schrodinger equation for the molecular (Coulomb) Hamiltonian but at that time such calculations were not possi …
Central to this theory is the idea of a potential energy surface (PES). It was assumed that such a surface could be constructed using …
Molecular structure calculations without clamping the nuclei.
Sutcliffe BT, Woolley RG. Sutcliffe BT, et al. Among authors: woolley rg. Phys Chem Chem Phys. 2005 Nov 7;7(21):3664-76. doi: 10.1039/b509723c. Epub 2005 Aug 23. Phys Chem Chem Phys. 2005. PMID: 16358012
A number of recent papers have considered ways in which molecular structure may be calculated when both the electrons and the nuclei are treated from the outset as quantum particles. ...In this paper we discuss what precisely might be anticipated in the way o …
A number of recent papers have considered ways in which molecular structure may be calculated when both the electrons and the …