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Ground state

About: Ground state is a research topic. Over the lifetime, 70014 publications have been published within this topic receiving 1538032 citations. The topic is also known as: vacuum state & vacuum.


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Journal ArticleDOI
TL;DR: Although the intramolecular proton-transfer reaction is not favorable in the ground state, the ESIPT process is feasible in the excited state and radiationless deactivation via internal conversion becomes the main dissipative channel for 8HQ by analyzing the energy gaps between the S1 and S0 states for the enol and keto forms.

38 citations

Journal ArticleDOI
TL;DR: The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results.
Abstract: Quantum chemical calculations of the nuclear shielding tensor, the nuclear quadrupole coupling tensor, and the spin-rotation tensor are reported for the Xe dimer using ab initio quantum chemical methods. The binary chemical shift delta, the anisotropy of the shielding tensor Delta sigma, the nuclear quadrupole coupling tensor component along the internuclear axis chi( parallel ), and the spin-rotation constant C( perpendicular ) are presented as a function of internuclear distance. The basis set superposition error is approximately corrected for by using the counterpoise correction (CP) method. Electron correlation effects are systematically studied via the Hartree-Fock, complete active space self-consistent field, second-order Moller-Plesset many-body perturbation, and coupled-cluster singles and doubles (CCSD) theories, the last one without and with noniterative triples, at the nonrelativistic all-electron level. We also report a high-quality theoretical interatomic potential for the Xe dimer, gained using the relativistic effective potential/core polarization potential scheme. These calculations used valence basis set of cc-pVQZ quality supplemented with a set of midbond functions. The second virial coefficient of Xe nuclear shielding, which is probably the experimentally best-characterized intermolecular interaction effect in nuclear magnetic resonance spectroscopy, is computed as a function of temperature, and compared to experiment and earlier theoretical results. The best results for the second virial coefficient, obtained using the CCSD(CP) binary chemical shift curve and either our best theoretical potential or the empirical potentials from the literature, are in good agreement with experiment. Zero-point vibrational corrections of delta, Delta sigma, chi (parallel), and C (perpendicular) in the nu=0, J=0 rovibrational ground state of the xenon dimer are also reported.

38 citations

Journal ArticleDOI
TL;DR: It has been found that the out-of-plane and the in-plane ring deformation leads in the excited states in an essential barrierless manner to a low-lying conical intersection between the lowest excited states and with the ground state, providing a mechanism for efficient radiationless deactivation, which is expected to quench luminescence of the isolated molecular ion.
Abstract: The reaction paths in the lowest excited electronic states relevant for the photophysics of protonated benzene, C(6)H(7)(+), have been explored by ab initio techniques of electronic structure theory. For this purpose, the first four excited singlet electronic states of C(6)H(7)(+) have been calculated at the CC2/cc-pVTZ level of theory. The CC2 approach has been validated by CASPT2 and TD-DFT calculations. The calculated UV absorption spectrum is in good agreement with the experimental spectrum. It has been found that the out-of-plane and the in-plane ring deformation leads in the excited states in an essential barrierless manner to a low-lying conical intersection between the lowest excited states and with the ground state, providing a mechanism for efficient radiationless deactivation, which is expected to quench luminescence of the isolated molecular ion.

38 citations

Posted Content
TL;DR: In this article, it was shown that if a complex can be continuously mapped to a 1-complex using a map with bounded diameter of pre-images, then the Hamiltonian has a trivial ground state.
Abstract: We consider whether or not Hamiltonians which are sums of commuting projectors have "trivial" ground states which can be constructed by a local quantum circuit of bounded depth and range acting on a product state. While the toric code only has nontrivial ground states, commuting projector Hamiltonians which are sums of two-body interactions have trivial ground states. We define an "interaction complex" for a Hamiltonian, generalizing the interaction graph, and we show that if this complex can be continuously mapped to a 1-complex using a map with bounded diameter of pre-images then the Hamiltonian has a trivial ground state assuming one technical condition on the Hamiltonian (this condition holds for all stabilizer Hamiltonians, and we also prove the result for all Hamiltonians under an assumption on the 1-complex). While this includes cases considered by Ref., it also includes other Hamiltonians whose interaction complexes cannot be coarse-grained into the case of Ref. One motivation for this is the quantum PCP conjecture. Many commonly studied interaction complexes can be mapped to a 1-complex after removing a small fraction of sites. For commuting projector Hamiltonians on such complexes, a trivial ground state for the Hamiltonian with those sites removed is a low energy trivial state for the original Hamiltonian. Such states can act as a classical witness to the existence of a low energy state. While this result applies only to commuting Hamiltonians, it suggests that to prove a quantum PCP conjecture one should consider interaction complexes which cannot be mapped to 1-complexes after removing a small fraction of cells. We define this more precisely below; in a sense this generalizes the idea of an expander graph. Surprisingly, such complexes do exist as will be shown elsewhere, and have useful properties in quantum coding theory.

38 citations

Journal ArticleDOI
TL;DR: In this paper, correlated basis functions and Fermi Hypernetted Chain technique are extended to study medium-heavy, doubly closed shell nuclei in j-j coupling scheme, with different single particle wave functions for protons and neutrons and isospin dependent two-body correlations.
Abstract: Correlated Basis Function theory and Fermi Hypernetted Chain technique are extended to study medium-heavy, doubly closed shell nuclei in j-j coupling scheme, with different single particle wave functions for protons and neutrons and isospin dependent two-body correlations. Central semirealistic interactions are used. Ground state energies, one-body densities, distribution functions and momentum distributions are calculated for 12C, 16O, 40Ca, 48Ca and 208Pb nuclei. The values of the ground state energies provided by isospin dependent correlations are lower than those obtained with isospin independent correlations. In finite nuclear systems, the two--body Euler equations provide correlation functions variationally more effective than those obtained with the same technique in infinite nuclear matter.

38 citations


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Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023896
20221,876
20211,852
20201,870
20191,860
20181,822