Ab initio theoretical calculation and potential energy surface for ground-state HO3

Global ab initio ground-state potential energy surface of N4.

We present a global ground-state potential energy surface for N4 suitable for treating high-energy vibrational-rotational energy transfer and collision-induced dissociation in N2-N2 collisions. To obtain the surface, complete active space second-order perturbation theory calculations were performed for the ground singlet state with an active space of 12 electrons in 12 orbitals and the maug-cc-...

Ab initio potential energy surface and second virial coefficient for Asp-His-Ser trimer

HF level of ab initio calculations with basis-set 6-31G including full counterpoise correction hasbeen applied to compute the AspHis potential with the Ser and HisSer potential with the Asp inAspHisSer trimer. The potential energy surface has a minimum of -16.765 kcal/mol in R1=1.912nm and R2=2.719 nm. The optimum computed curves for two interactions were fitted withintermolecular pair potentia...

An ab initio Potential Energy Surface for the Ne-CO

An ab initio potential energy surface for Ne–CO

A new ab initio two-dimensional potential energy surface for the Ne–CO interaction is described. The surface was obtained by the supermolecule method at the CCSD~T! level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory ~SAPT! surface of Moszynski et al. @J. Phys. Chem. A 101, 4690 ~1997!#. The new surface gives modestly better pred...

Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical

The potential energy surface for the reaction of the ground-state carbon atom [C(Pj)] with the propargyl radical [HCCCH2(XB1)] is investigated using the G2M(RCC,MP2) method. Numerous local minima and transition states for various isomerization and dissociation pathways of doublet C4H3 are studied. The results show that C(Pj) attacks the π system of the propargyl radical at the acetylenic carbon...