The N[sub 2]H[sup +]-He intermolecular potential energy surface: A vibrational adiabatic correction

Meuwly, M.; Bernish, R.J.
June 1997
Journal of Chemical Physics;6/1/1997, Vol. 106 Issue 21, p8672
Academic Journal
Presents a method for constructing computationally cheap adiabatically corrected potential energy surfaces (PES) for intermolecular vibrational states. Reproduction of published experimental data for previous vibrational states; Comparison made between a set of intermolecular PES with a chemical core frozen into the equilibrium geometry.


Related Articles

  • Two-dimensional vibrational potential-energy surface for phthalan: The effect of large coupling.... Sakurai, Sachie; Meinander, Niklas; Laane, Jaan // Journal of Chemical Physics;3/1/1998, Vol. 108 Issue 9, p3537 

    Demonstrates the use of low-frequency vibrational transitions of phthalan to construct two-dimensional potential-energy surface. Motions of the out-of-plane ring-puckering and ring-flapping of the molecule. Reproduction of puckering levels irregular patterns; Presentation of the unusual...

  • A theoretical study of the vibrational energy spectrum of the HOCl/HCIO system on an accurate ab... Peterson, Kirk A.; Skokov, Sergei // Journal of Chemical Physics;10/22/1999, Vol. 111 Issue 16, p7446 

    Describes a theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface. Results of ab initio calculations; Analytical representation and general features; Adjustment of the potential energy surfaces and rovibrational calculations.

  • The potential energy surface and vibrational structure of C[sub 3]H[sup -]. Lakin, Nicholas M.; Hochlaf, Majdi; Chambaud, Gilberte; Rosmus, Pavel // Journal of Chemical Physics;8/22/2001, Vol. 115 Issue 8 

    A six-dimensional potential energy surface (PES) for the singlet electronic ground state of C[sub 3]H[sup -] has been generated by electronic structure calculations using the coupled cluster CCSD(T) approach. Two potential minima are located: the global one, corresponding to an aromatic, cyclic...

  • Rotational dependence of the predissociation linewidths of the Schumann–Runge bands of O2. Cheung, A. S-C.; Mok, D. K-W.; Jamieson, M. J.; Finch, M.; Yoshino, K.; Dalgarno, A.; Parkinson, W. H. // Journal of Chemical Physics;7/15/1993, Vol. 99 Issue 2, p1086 

    The predissociation linewidths of vibrational levels v=0 –12 for 16O2, 16O18O, and 18O2 molecules in the B 3Σu- state with rotational quantum numbers N≤20 have been calculated taking into account the spin–orbit interactions of the B 3Σu- state with the 5Πu, 3Σu+,...

  • Potential energy surface and vibrational analysis along the stretching vibrations of XeHXe+ ion. Nieminen, J.; Kauppi, E.; Lundell, J.; Kunttu, H. // Journal of Chemical Physics;6/1/1993, Vol. 98 Issue 11, p8698 

    An analytical potential energy surface (PES) along the stretching coordinates of a linear XeHXe+ ion is presented. Ab initio calculations within the effective core potential approach are used as input for the PES. The present vibrational analysis indicates extensive mixing of the zeroth-order...

  • An empirical potential energy surface for He–Cl[sub 2](B [sup 3]Π[sub u]) based on a multiproperty fit. García-Veia, A. // Journal of Chemical Physics;9/15/2003, Vol. 119 Issue 11, p5583 

    An empirical interaction surface for the He–Cl[sub 2](B [sup 3]Π[sub u]) complex based on additive pairwise potentials is reported. A novelty of the present surface with respect to previous empirical potentials is that a dependence on the Cl–Cl separation is introduced in some...

  • The benzene ground state potential surface. I. Fundamental frequencies for the planar vibrations. Thakur, Surya N.; Goodman, Lionel; Ozkabak, Ali G. // Journal of Chemical Physics;6/15/1986, Vol. 84 Issue 12, p6642 

    The accuracy of vapor phase vibrational data has been improved for all 12 deuterium-labeled benzenes and for 13C12C5H6 and 13C6H6. Many vapor phase fundamental frequencies are observed for the first time. Precise isotopic frequency/splitting patterns for ν1, ν18, and ν19 have been...

  • The sensitivity of IVR in benzene to bend–stretch potential energy coupling. Lu, Da-Hong; Hase, William L.; Wolf, Ralph J. // Journal of Chemical Physics;10/15/1986, Vol. 85 Issue 8, p4422 

    Quasiclassical trajectory calculations have been performed to study intramolecular vibrational energy redistribution (IVR) from CH overtone states in benzene. The rate and extent of this redistribution is sensitive to details of the potential energy surface. A particularly important potential...

  • Transient vibrational spectroscopy by flash photolysis stimulated emission pumping: 3ν2 of singlet methylene. Xie, Wei; Ritter, Alan; Harkin, Carmel; Kasturi, Kamu; Dai, Hai-Lung // Journal of Chemical Physics;12/1/1988, Vol. 89 Issue 11, p7033 

    A vibration–rotation spectroscopic method based on stimulated emission pumping has been developed for transient molecules generated by flash photolysis. This method may be generally applicable to radicals with electronic excited states accessible by visible or UV laser pulses. This first...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics