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

Additional compact formulas for vibrational dynamic dipole polarizabilities and hyperpolarizabilities

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

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

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

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

Variational calculation of vibrational linear and nonlinear optical properties

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