5.5 The Innovativity of the Open Science Design
195
Moreover, the use of objective rewarding criteria paves the way to the development of good practices for service provision and market-oriented procedures [135]
thanks to the assimilation of service suppliers and proactive users to producers and
customers. Service suppliers can offer ordinary and specialistic hardware and software, support the design and development of new algorithms and applications, assist
and help the users in running existing packages. On their side, proactive users can
produce and validate new datasets, design and develop new grid approaches, disseminate community activities and create, therefore, new possibilities of income for the
related scientific area. This ensures that the community not only better accomplishes
production work but also feeds new research and development on which grounding
future evolution and sustainability for research and innovation.
5.6 Problems
5.6.1 Qualitative Problems
1. Molecular Structure: Explain how you would use the GAUSSIAN program to
calculate the equilibrium positions of the S F 6 molecule. Be sure to specify the
method (HF, CCSD, CCSDT, DFT, …) and the parameters to be used in the input.
Now explain how you would calculate the intermolecular potential for He + S F 6 .
Suppose you had a limited budget and could calculate less than 1000 points for
intermolecular potential. Explain how you would pick those point. What analytical
forms and procedures would you use to accurately fit the intermolecular potential?
5.6.2 Quantitative Problems
1. He + S F 6 potential: Assume the F atoms are rigidly fixed to the central S
atom at their equilibrium positions. Construct a reasonable intermolecular potential for He + S F 6 by using the diatomics in molecules procedure. Use simple Lennard-Jones potentials for each of the He + S and He + F interactions
V
HeS
(r HeS ) and V
HeF
(r HeF ), respectively. Explain how one could use molecular structure calculations to more accurately fix the 4 Lennard-Jones parameters
( HeS , σ HeS , HeF , σ HeF ).
2. Inelastic Scattering: The infinite Order Sudden Approximation is quite useful
for calculating approximate inelastic nonreactive results. This approximation is
valid when the total energy is large compared to the rotational energy spacing. It
is equivalent to holding the orientation angles [γ, φ] fixed between the atom and
the polyatomic molecule during the collision. That is the molecule does not significantly rotate during the collision process. Use the JWKB phase shift program
to calculate the phase shifts η l (γ, φ) for the He + S F 6 molecule assuming it is
195
Moreover, the use of objective rewarding criteria paves the way to the development of good practices for service provision and market-oriented procedures [135]
thanks to the assimilation of service suppliers and proactive users to producers and
customers. Service suppliers can offer ordinary and specialistic hardware and software, support the design and development of new algorithms and applications, assist
and help the users in running existing packages. On their side, proactive users can
produce and validate new datasets, design and develop new grid approaches, disseminate community activities and create, therefore, new possibilities of income for the
related scientific area. This ensures that the community not only better accomplishes
production work but also feeds new research and development on which grounding
future evolution and sustainability for research and innovation.
5.6 Problems
5.6.1 Qualitative Problems
1. Molecular Structure: Explain how you would use the GAUSSIAN program to
calculate the equilibrium positions of the S F 6 molecule. Be sure to specify the
method (HF, CCSD, CCSDT, DFT, …) and the parameters to be used in the input.
Now explain how you would calculate the intermolecular potential for He + S F 6 .
Suppose you had a limited budget and could calculate less than 1000 points for
intermolecular potential. Explain how you would pick those point. What analytical
forms and procedures would you use to accurately fit the intermolecular potential?
5.6.2 Quantitative Problems
1. He + S F 6 potential: Assume the F atoms are rigidly fixed to the central S
atom at their equilibrium positions. Construct a reasonable intermolecular potential for He + S F 6 by using the diatomics in molecules procedure. Use simple Lennard-Jones potentials for each of the He + S and He + F interactions
V
HeS
(r HeS ) and V
HeF
(r HeF ), respectively. Explain how one could use molecular structure calculations to more accurately fix the 4 Lennard-Jones parameters
( HeS , σ HeS , HeF , σ HeF ).
2. Inelastic Scattering: The infinite Order Sudden Approximation is quite useful
for calculating approximate inelastic nonreactive results. This approximation is
valid when the total energy is large compared to the rotational energy spacing. It
is equivalent to holding the orientation angles [γ, φ] fixed between the atom and
the polyatomic molecule during the collision. That is the molecule does not significantly rotate during the collision process. Use the JWKB phase shift program
to calculate the phase shifts η l (γ, φ) for the He + S F 6 molecule assuming it is