Vibrational frequency shifts in dense molecular fluids

نویسندگان

  • Richard Alan Lesar
  • R. LeSar
چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Vibrational energy relaxation in classical fluids. II. High-frequency spectra in liquids

A procedure is outlined to determine high-frequency spectra of classical liquids interacting via Lennard-Jones and similar potentials and applied to the problem of vibrational energy relaxation. The theory is based on analytical expressions derived for spherical particles in gases @Paper I, D. Schwarzer and M. Teubner, J. Chem. Phys. 116, 5680 ~2002!# and is extended to the dense liquid phase b...

متن کامل

Ab initio study , Investigation of NMR ShieldingTensors and Vibrational frequency of 5-S-cysteinyldopamine

The interaction of dopamine and cysteine for formation of 5-S-cysteinyldopamine are investigated at theHartree-Fock level theory. The structural and vibrational properties of 5-S-cysteinyldopamine are studiedat level of HF/6-31G*.Interaction energy ( AE) is calculated -771.6923 Kcal/mol Rotational energy andthermodynamic parameters around two bond have been determined using HF/3-21G. Changes of...

متن کامل

The effect of classical and quantum dynamics on vibrational frequency shifts of H2 in clathrate hydrates.

Vibrational frequency shifts of H2 in clathrate hydrates are important to understand the properties and elucidate details of the clathrate structure. Experimental spectra of H2 in clathrate hydrates have been measured for different clathrate compositions, temperatures, and pressures. In order to establish reliable relationships between the clathrate structure, dynamics, and observed frequencies...

متن کامل

Vibrational frequency shifts and relaxation rates for a selected vibrational mode in cytochrome C.

The vibrational energy relaxation of a selected vibrational mode in cytochrome c--a C-D stretch in the terminal methyl group of Met80--has been studied using equilibrium molecular dynamics simulation and normal mode analysis methods. As demonstrated in the pioneering work of Romesberg and co-workers, isotopic labeling of the C-H (to C-D) stretch in alkyl side chains shifts the stretching freque...

متن کامل

Electric field fluctuations drive vibrational dephasing in water.

We present a microscopic description of the vibrational spectroscopy of the OH stretch of HOD in liquid D(2)O. Our model predicts that OH frequency correlations decay with a sharp and rapid ( approximately 35 fs) decrease, followed by a beat at approximately 125 fs from intermolecular oxygen vibrations. On a short time scale ( approximately 200 fs), ultrafast infrared spectroscopy of the OH str...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2017