"On-The-Fly" Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

被引：10

作者：

Ojha, Deepak ^{[1
,2
]}

Kuehne, Thomas D. ^{[1
,2
,3
,4
]}

机构：

[1] Paderborn Univ, Dynam Condensed Matter, Dept Chem, Chair Theoret Chem, Warburger Str 100, D-33098 Paderborn, Germany

[2] Paderborn Univ, Ctr Sustainable Syst, Dept Chem, Chair Theoret Chem, Warburger Str 100, D-33098 Paderborn, Germany

[3] Paderborn Univ, Paderborn Ctr Parallel Comp, Warburger Str 100, D-33098 Paderborn, Germany

[4] Paderborn Univ, Inst Lightweight Design, Warburger Str 100, D-33098 Paderborn, Germany

来源：

MOLECULES | 2020年 / 25卷 / 17期

基金：

欧洲研究理事会;

关键词：

vSFG; air-water interface; on-the-fly; AIMD; MOLECULAR-DYNAMICS SIMULATIONS; LIQUID-VAPOR INTERFACE; VAPOR/WATER INTERFACE; THEORETICAL-ANALYSIS; WANNIER FUNCTIONS; 1ST PRINCIPLES; SPECTROSCOPY; SURFACE; POLARIZATION; METHANOL;

D O I：

10.3390/molecules25173939

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

In the present work, we provide an electronic structure based method for the "on-the-fly" determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are obtained using the maximally localized Wannier functions, the fluctuations in polarizability are approximated to be proportional to the second moment of Wannier functions. The spectrum henceforth obtained captures the signatures of hydrogen bond stretching, bending, as well as low-frequency librational modes.

引用

页数：10

共 71 条

[1]

[Anonymous], 2009, Ab Initio Molecular Dynamics: Basic theory and Advanced Methods

[2] ATOMS IN MOLECULES [J].