Sum frequency generation vibrational spectroscopy (SFG-VS) has been proven to be a
uniquely effective spectroscopic technique in the investigation of molecular structure and …

The average local ionization energy I\left (r\right) is the energy necessary to remove an
electron from the point r in the space of a system. Its lowest values reveal the locations of the …

The electron affinity χ and the band diagram of single crystal diamond (111) surfaces was
determined as a function of hydrogen coverage by combining work function measurements …

Sum-frequency vibrational spectroscopy and second-harmonic generation have been used
to measure the orientational distributions of the polymer chains and adsorbed 8CB liquid …

A description is given of the procedure which simulates the spectral features of vibrational
sum frequency generation (VSFG) spectrum by the v (CH) stretching bands of the methyl …

In this paper we report detailed examples of the surface sum frequency generation
vibrational spectroscopy (SFG-VS) as a polarization spectroscopic technique for vibrational …

A method has been developed to describe the force field of atomic species interacting with
hydrocarbon molecules, either aliphatic or aromatic, of use for molecular dynamics …

The theory of atoms in molecules is applied to the determination of the atomic and group
contributions to the molecular polarizability in diatomic and polyatomic systems, covering a …

It can readily be shown that the polarizability a of a conducting sphere of radius R is equal to
R3; in terms of its volume, a= 3 V/47T. 1 In the absence of an external electric field, the …

To accurately and efficiently predict the molecular response properties (such as
polarizability) at post-Hartree–Fock levels for condensed-phase systems under periodic …