Browsing by Subject "Polarization (Electricity)"

A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration

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Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: on the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers

Field-induced coordinates for the determination of dynamic vibrational nonlinear optical properties

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

Variational calculation of vibrational linear and nonlinear optical properties

Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene

Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

Electronic and vibrational contributions to first hyperpolarizability of donor-acceptor-substituted azobenzene

On the physical origins of interaction-induced vibrational (hyper)polarizabilities