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Approximation Methods of Quantum Mechanics
In Chaps. 1 – 3 we have focused on solving eigenvalue equations...
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Study of optical absorption cross-section spectra and high-order harmonic generation of thymine, thymine glycol, and thymine dimer molecules
The last two decades have witnessed advances in femtosecond and sub-femtosecond physics which have made accessible the study of phenomena with atomic...
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Reactions of ozone with olefins and dienes: anharmonic approximation in quantum chemical calculations
The primary step of propene ozonolysis was studied using various quantum chemistry approaches including the M06-2X method, the double hybrid B2PLYP...
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Block Copolymers in High-Frequency Electric Field: Mean-Field Approximation
AbstractThe problem of self-assembly in a block copolymer melt placed in a high-frequency AC field is addressed. It is assumed that the melt is a...
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Introduction to Tensor Surface Harmonic Theory
The valence shell electron pair repulsion theory (VSEPR) provided a three-dimensional interpretation of the structures of simple molecular inorganic...
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Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons
A practical electronic ground- and excited-state calculation method for lanthanide complexes is proposed by introducing frozen core potential (FCP)...
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An equation of motion approach for the vibrational transition energies in the effective harmonic oscillator formalism: the Random phase approximation
AbstractA theory for calculating vibrational energy levels and infrared intensities is developed in the equation of motion framework at the random...
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Nano-metallic Semiconductor towards the Vibrational Analysis and Harmonic Linear Combination
AbstractNanotechnology is presently dealt with development in the process of becoming an indispensable phenomenon in the engineering and scientific...
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Forced Damped Harmonic Oscillator Model of the Dipole Mode of Localized Surface Plasmon Resonance
A forced damped harmonic oscillator model of the dipole plasmon mode is illustrated by the theoretical derivation and the simulation based on the...
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Noncoherent Diffusion of a Vacancy in a One-Dimensional Lattice in the Quasiclassical Approximation
AbstractA vacancy in a one-dimensional lattice is considered as a vacant site in a one-dimensional chain of atoms. The energy model of this system is...
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BaYOBO3: A deep-ultraviolet rare-earth oxy-borate with a large second harmonic generation response
Deep-ultraviolet (UV) nonlinear optical (NLO) crystals with excellent performances are of great importance in laser science and technology. However,...
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Erfonium: A Hooke Atom with Soft Interaction Potential
Properties of erfonium, aErfonium Hooke atomHooke atom with the Coulomb interaction potentialPotentialCoulomb interaction...
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Haque’s approach with mickens’ iteration method to find a modified analytical solution of nonlinear jerk oscillator containing displacement time velocity and time acceleration
Haque’s approach with Mickens’ iteration method has been used to obtain the modified analytical solutions of the nonlinear jerk oscillator, including...
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Vibronic dynamics from real-time time-dependent density-functional theory coupled to the Ehrenfest scheme: the example of p-coumaric acid
We investigate the vibronic dynamics of a modified version of the p-coumaric acid using real-time time-dependent density-functional theory coupled...
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Approximation Methods of Quantum Mechanics
In Chaps. 1 – 3 we have focused on solving eigenvalue equations with respect to a particle confined within a one-dimensional potential well or a...
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ZORA Gaussian basis sets for Fr, Ra, and Ac
Segmented all-electron basis sets of double and triple zeta valence qualities plus polarization functions (DZP and TZP) for the elements Fr, Ra, and...
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Anharmonicity and quantum nuclear effects in theoretical vibrational spectroscopy: a molecular tale of two cities
Anharmonic effects due to the shape of the molecular potential energy surface far from the equilibrium geometry are major responsible for the...
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Second-Harmonic Generation from Dendritic Fractal Structures
Nanostructured conductive surfaces have been exploited for a variety of applications in photonics and optical sensing due to the broad spectral...
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Exploration of the structural, optoelectronic, magnetic, elastic, vibrational, and thermodynamic properties of molybdenum-based chalcogenides A2MoSe4 (A =Li, K) for photovoltaics and spintronics applications: a first-principle study
ContextIn the present work, the cubic phase of the chalcogenide materials, i.e., A 2 MoSe 4 (A =Li, K) is examined to explore the structural,...
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Analysis of phase stability, elastic, electronic, thermal, and optical properties of Sc1-xYxN via ab initio methods
Understanding the physical properties of a material is crucial to know its applicability for practical applications. In this study, we investigate...
