Browsing by Author "Kirtman, Bernard"
​ ​ ​ ​

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

Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: curvature contributions

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

Calculation of static zero-point vibrational averaging corrections and other vibrational curvature contributions to polarizabilities and hyperpolarizabilities using field-induced coordinates

Efficient treatment of the effect of vibrations on Electrical, Magnetic, and Spectroscopic Properties

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

Vibration and two-photon absorption

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

A different approach for calculating Franck-Condon factors including anharmonicity

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

A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling

Simulation of photoelectron spectra with anharmonicity fully included: application to the X2A2 <- X1A1 band of furan

Variational calculation of static and dynamic vibrational nonlinear optical properties

Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing

Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives

On the Contribution of Mixed Terms in Response Function Treatment of Vibrational Nonlinear Optical Properties

Article open access ​

​

Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+

Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28