相关论文: On the Quantum Theory of Molecules
An historical overview is given of the relevant steps that allowed the genesis of the quantum theory of the chemical bond, starting from the appearance of the new quantum mechanics and following later developments till approximately 1931.…
We construct two spin models on lattices (both two and three-dimensional) to study the capability of quantum computational power as a function of temperature and the system parameter. There exists a finite region in the phase diagram such…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
The high-temperature atom exchange and dissociation reaction dynamics of the O($^3$P) + O$_2(^3\Sigma_g^{-} )$ system are investigated based on a new reproducing kernel-based representation of high-level multi-reference configuration…
Quantum chemical calculations have attracted much attention as a practical application of quantum computing. Quantum computers can prepare superpositions of electronic states with various numbers of electrons on qubits. This special feature…
It is the matter of fact that quantum mechanics operates with notions that are not determined in the frame of the mechanics' formalism. Among them we can call the notion of "wave-particle" (that, however, does not appear in both classical…
In this work, improvements are introduced to the current models of the ideal Fermi gas and the ideal Bose gas by incorporating the quantum nature of phase space, which is directly linked to the uncertainty principle. These improved models…
The theory of quantum mechanics is examined using non-standard real numbers, called quantum real numbers (qr-numbers), that are constructed from standard Hilbert space entities. Our goal is to resolve some of the paradoxical features of the…
Photodetachment of H$^-$ near a potential barrier is studied. A new formula is presented for the cross sections induced by a barrier. The new formula describes two quantum effects near barrier tops. For energies near and above barrier tops,…
We derive the Hilbert space formalism of quantum mechanics from epistemic principles. A key assumption is that a physical theory that relies on entities or distinctions that are unknowable in principle gives rise to wrong predictions. An…
We investigate the properties of nuclear matter at the first-order phase transitions such as liquid-gas phase transition and hadron-quark phase transition. As a general feature of the first-order phase transitions of matter consisting of…
A calculation of the energy decay rate of a Josephson qubit from non-equilibrium quasiparticles is made using the environmental P(E) theory. For a large-capacitance qubit, we extend the theory to include the tunneling of quasiparticles,…
We performed high-dimensional quantum dynamical calculations of the dissociative adsorption and associative desorption of hydrogen on Cu(111). The potential energy surface (PES) is obtained from density functional theory calculations. Two…
The predictive simulation of molecular liquids requires models that are not only accurate, but computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macroscopic properties. We…
It is argued that by the end of the 1920s a quantum-mechanical model could have been in place, that not only produces the atomic and molecular energy levels of the many-body Pauli equation with Coulomb interactions and external classical…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
An interpretation and re-formulation of modern physics which removes the presumption of the space-time continuum, and bases physical theory on a small number of rational and empirical principles. After briefly describing the philosophical…
We show that the transition origins of electronic excitations identified by quantified natural transition orbital (QNTO) analysis can be employed to connect potential energy surfaces (PESs) according to their character across a widerange of…
Transition state theory formally provides a simplifying approach for determining chemical reaction rates and pathways. Given an underlying potential energy surface for a reactive system, one can determine the dividing surface in phase space…
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within…