Femtochemistry: the role of alignment and orientation [PDF]
, 1989 Some aspects of alignment and orientation have been considered for femtochemistry experiments. Elementary theoretical descriptions of the time evolution of alignment and angular momenta have been discussed and related to the radial and angular parts of ...
Zewail, Ahmed H.
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Coarse-grained interaction potentials for polyaromatic hydrocarbons [PDF]
, 2005 Using Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc).
Craig D. P. +3 more
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Large potential steps at weakly interacting metal-insulator interfaces [PDF]
, 2014 Potential steps exceeding 1 eV are regularly formed at metal|insulator interfaces, even when the interaction between the materials at the interface is weak physisorption.
Bokdam, Menno +2 more
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Studies of mutual neutralization in collisions involving Mg+/H−, Na+/H−, Li+/H− and Li+/Cl−
Heliyon, 2022 The Landau-Zener model is used to systematically compute mutual neutralization cross sections for collisions between Mg+/H−, Na+/H−, Li+/H− and Li+/Cl−.
Sifiso M. Nkambule, Oscar N. Mabuza
doaj +1 more source
Time-dependent density functional study of the electronic potential energy curves and excitation spectrum of the oxygen molecule [PDF]
, 2006 Orbital energies, ionization potentials, molecular constants, potential energy curves, and the excitation spectrum of O(2) are calculated using time-dependent density functional theory (TDDFT) with Tamm-Dancoff approximation (TDA).
Fan Wang +4 more
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Application of Computer-Aided Precious Metal Materials in Electrochemistry of Ceramic Jewelry Design
Journal of Chemistry, 2022 In order to solve the electrochemical application of precious metal materials in ceramic jewelry design, a computer-aided design method of precious metal materials in ceramic jewelry was proposed.
Jing Li
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Vibronic interactions in trilobite and butterfly Rydberg molecules
Physical Review Research, 2023 Ultralong-range Rydberg molecules provide an exciting testbed for molecular physics at exaggerated scales. In the so-called trilobite and butterfly Rydberg molecules, the Born-Oppenheimer approximation can fail due to strong nonadiabatic couplings ...
Frederic Hummel +2 more
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MEIS investigations of surface structure [PDF]
, 2006 The early work of the FOM-AMOLF group in Amsterdam clearly demonstrated the potential of medium energy ion scattering (MEIS), typically using 100 keV H+ incident ions, to investigate the structure of surfaces, but most current applications of the method ...
Bailey +26 more
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Theoretical study with dipole moment calculation of new electronic states of the molecule BF
Nanotechnology Reviews, 2016 The potential energy curves for the 45 singlet, triplet, and quintet electronic states in the representation 2s+1Λ(+/-) of the BF molecule have been investigated using the complete active space self-consistent field (CASSCF) method with multireference ...
Al Shawa Sally +3 more
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Scaling of the dynamics of flexible Lennard-Jones chains. II. Effects of harmonic bonds [PDF]
, 1996 The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid bonds.
Veldhorst, Arno A. +2 more
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