Communication: THz absorption spectrum of the CO2-H2O complex: observation and assignment of intermolecular van der Waals vibrations.

نویسندگان

  • J Andersen
  • J Heimdal
  • D W Mahler
  • B Nelander
  • R Wugt Larsen
چکیده

Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.

برای دانلود 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

Volumetric properties of high temperature, high pressure supercritical fluids from improved van der Waals equation of state

In the present work, a modified equation of state has been presented for the calculation of volumetric properties of supercritical fluids. The equation of state is van der Waals basis with temperature and density-dependent parameters. This equation of state has been applied for predicting the volumetric properties of fluids. The densities of fluids were calculated from the new equation of state...

متن کامل

Investigation of Thermodynamic Consistency Test of Carbon Dioxide (CO2) in Room-Temperature Ionic liquids using Generic van der Waals Equation of State

Thermodynamic consistency test of isothermal vapor-liquid equilibrium (VLE) data of various binary systems containing Carbon dioxide (CO2)/Room temperature ionic liquids (RTILs) have been investigated in wide ranges of pressures in each isotherm precisely. In this paper Generic van der Waals (GvdW) equation of state (EoS) coupled with modified van der Waals Berthelot mixing rule has ...

متن کامل

Modeling of the intermolecular Force-Induced Adhesion in Freestanding Nanostructures Made of Nano-beams

Among the intermolecular interactions, the Casimir and van der Waals forces are the most important forces that highly affect the behavior of nanostructures. This paper studies the effect of such forces on the adhesion of cantilever freestanding nanostructures. The nanostructures are made of a freestanding nano-beam which is suspended between two upper and lower conductive surfaces. The linear s...

متن کامل

Intermolecular vibrations in hydrophobic amino acid crystals: experiments and calculations.

Intermolecular vibrations of amino acid crystals occur in the THz, or far-infrared, region of the electromagnetic spectrum. We have measured the THz and Raman spectra of DL-leucine as well as two polymorphs of DL-valine, the spectroscopic properties of which have not previously been compared. Theoretical modeling of intermolecular vibrations in hydrophobic amino acids is challenging because the...

متن کامل

Modifications of Internal Molecular Structures of Asphalt Components Due to Physical Aging

The internal structure of a molecule can be presented in terms of intra-molecular (i.e., inter atomic)and inter-molecular energies such as van der Waals, bond and bending, torsion, and inversion energy.In this study, changes in molecular energies of individual asphalt components are evaluated as afunction of physical aging factors. The factors for physical aging such as temperature and pressure...

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

برای دانلود 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

عنوان ژورنال:
  • The Journal of chemical physics

دوره 140 9  شماره 

صفحات  -

تاریخ انتشار 2014