نتایج جستجو برای: molecular vibration

تعداد نتایج: 683652  

Journal: :The journal of physical chemistry. A 2010
André Fielicke Philipp Gruene Marko Haertelt Dan J Harding Gerard Meijer

The binding of isolated oxygen atoms to small tantalum clusters is investigated using vibrational spectroscopy. Infrared spectra of Ta(n)O(0,1,2)(+) (n = 6-11) are reported in the range of 90-1100 cm(-1), comprising both the internal cluster modes and the adatom's vibrations. The vibrational spectra are compared to the results of DFT calculations for n = 6-8, which show that the oxygen atoms bi...

Journal: :Physical review letters 2001
M Moseler H Häkkinen U Landman

Photoabsorption cross sections of small sodium cluster cations ( Na(+)(n), n = 3, 5, 7, and 9) were calculated at various temperatures with the time-dependent local-density approximation in conjunction with ab initio molecular dynamics simulations, yielding spectra that agree with measured ones without ad hoc line broadening or renormalization. Three thermal line-broadening mechanisms are revea...

Journal: :Science 2008
Michael Galperin Mark A Ratner Abraham Nitzan Alessandro Troisi

Much current experimental research on transport in molecular junctions focuses on finite voltages, where substantial polarization-induced nonlinearities may result in technologically relevant device-type responses. Because molecules have strong polarization responses to changing charge state or external field, molecules isolated between electrodes can show strongly nonlinear current-voltage res...

2017
Wilbert J Smit Fujie Tang Yuki Nagata M Alejandra Sánchez Taisuke Hasegawa Ellen H G Backus Mischa Bonn Huib J Bakker

We study the signatures of the OH stretch vibrations at the basal surface of ice using heterodyne-detected sum-frequency generation and molecular dynamics simulations. At 150 K, we observe seven distinct modes in the sum-frequency response, five of which have an analogue in the bulk, and two pure surface-specific modes at higher frequencies (∼3530 and ∼3700 cm-1). The band at ∼3530 cm-1 has not...

Journal: :The Journal of chemical physics 2005
Matej Praprotnik Dusanka Janezic

A series of molecular dynamics (MD) simulations of nonlinear molecules has been performed to test the efficiency of newly introduced semianalytical second-order symplectic time-reversible MD integrators that combine MD and the standard theory of molecular vibrations. The simulation results indicate that for the same level of accuracy, the new algorithms allow significantly longer integration ti...

Journal: :IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENIY KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 2018

نمودار تعداد نتایج جستجو در هر سال

با کلیک روی نمودار نتایج را به سال انتشار فیلتر کنید