“Inverted” CO molecules on NaCl(100): a quantum mechanical study

Inverted (“O-down”) CO adsorbates on NaCl(100), recently observed experimentally after IR vibrational excitation (Lau et al., Science, 2020, 367, 175–178), are characterized using periodic DFT and a quantum mechanical description of vibrations.

Failure of Molecular Dynamics to Provide Appropriate Structures for Quantum Mechanical Description of the Aqueous Chloride Ion Charge-Transfer-to-Solvent Ultraviolet Spectrum

The lowest band in the experimental charge-transfer-to-solvent ultraviolet absorption spectrum of aqueous chloride ion is studied by experiment and computation. Interestingly, the experiments indicate that at concentrations up to at...

Models of necessity

The way chemists represent chemical structures as two-dimensional sketches made up of atoms and bonds, simplifying the complex three-dimensional molecules comprising nuclei and electrons of the quantum mechanical description, is the everyday language of chemistry. This language uses models, particularly of bonding, that are not contained in the quantum mechanical description of chemical systems, but has been used to derive machine-readable formats for storing and manipulating chemical structures in digital computers. This language is fuzzy and varies from chemist to chemist but has been astonishingly successful and perhaps contributes with its fuzziness to the success of chemistry. It is this creative imagination of chemical structures that has been fundamental to the cognition of chemistry and has allowed thought experiments to take place. Within the everyday language, the model nature of these concepts is not always clear to practicing chemists, so that controversial discussions about the merits of alternative models often arise. However, the extensive use of artificial intelligence (AI) and machine learning (ML) in chemistry, with the aim of being able to make reliable predictions, will require that these models be extended to cover all relevant properties and characteristics of chemical systems. This, in turn, imposes conditions such as completeness, compactness, computational efficiency and non-redundancy on the extensions to the almost universal Lewis and VSEPR bonding models. Thus, AI and ML are likely to be important in rationalizing, extending and standardizing chemical bonding models. This will not affect the everyday language of chemistry but may help to understand the unique basis of chemical language.

Quantum Superposition and Entanglement

In this chapter, the notion of quantum superposition of states is introduced through the example of a polarized photon. This brings out the novel feature that the state of the system depends on how the experiment is set up. The paradoxical consequences of quantum superposition, such as a cat can be simultaneously dead and alive, are also discussed. This is the essence of the famous Schrödinger’s cat paradox. This description motivates another important consequence of quantum mechanical description of the multiple objects, namely, their ability to exist in an entangled state. The properties of the two objects can remain entangled no matter how far away they are from each other and thus have the ability to influence each other. After discussing these aspects of quantum mechanics, the application of quantum entanglement to novel phenomena of quantum teleportation and quantum swapping are presented.

Did bohr succeed in defending the completeness of quantum mechanics?

This study posits that Bohr failed to defend the completeness of the quantum mechanical description of physical reality against Einstein–Podolsky–Rosen’s (EPR) paper. Although there are many papers in the literature that focus on Bohr’s argument in his reply to the EPR paper, the purpose of the current paper is not to clarify Bohr’s argument. Instead, I contend that regardless of which interpretation of Bohr’s argument is correct, his defense of the quantum mechanical description of physical reality remained incomplete. For example, a recent trend in studies of Bohr’s work is to suggest he considered the wave-function description to be epistemic. However, such an interpretation cannot be used to defend the completeness of the quantum mechanical description.