17 research outputs found
The dynamics of inelastic and reactive bimolecular collisions
No full textEThOS - Electronic Theses Online ServiceGBUnited Kingdo
Temperature effects on the structure and dynamics of liquid dimethyl sulfoxide:A molecular dynamics study
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New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He
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Phys. Chem. Chem. Phys. 17, 21583 (2015): Supplementary download of He-CH(X) PES Fortran Routine
No full textThis is Fortran routine for He-CH(X) RCCSD(T)/aug-cc-pvqz+BF PES published by:
S. Marinakis, I. L. Dean, J. Klos and F. Lique Phys. Chem. Chem. Phys. 17, 21583 (2015)
Files:
(1) hechx_lique_klos.f : He-CH(X) PES routine in Jacobi (R,theta) coordinates (with respect to c.o.m of CH) for CH(r=re) equilibrium distance
Input: R in bohr (a0)
Theta in degrees
Output: Energy in cm-1, Asymptote for R=infinity has E=0 for He---CH(r=re) limit.
Theta=0 degrees corresponds to He---C-H collinear arrangement.
(2) HeCHX.grid : Example of the output. Columns in this file are: R/a0, Theta/deg, Vsum, Vdif, A", A' (all in cm-1)
(3) compile: example of compilation with Intel Fortran compiler. Caution: gfortran compiler has not been tested
Potential energy surface and rovibrational energy levels of the H 2 -CS van der Waals complex
No full textInternational audienc
Inelastic scattering of OH(X<sup>2</sup>Π) with Ar and He:A combined polarization spectroscopy and quantum scattering study
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