1,877 results on '"Potential energy surface"'
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2. Interaction of the SH+ ion with molecular hydrogen: Ab initio potential energy surface and scattering calculations.
3. Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2.
4. Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface.
5. A new ab initio potential energy surface for the collisional excitation of N2H+ by H2.
6. Full-dimensional quantum dynamics study of the H{sub 2} + C{sub 2}H → H + C{sub 2}H{sub 2} reaction on an ab initio potential energy surface
7. An accurate full-dimensional potential energy surface for H-Au(111): Importance of nonadiabatic electronic excitation in energy transfer and adsorption.
8. Communication: Rate coefficients of the H + CH{sub 4} → H{sub 2} + CH{sub 3} reaction from ring polymer molecular dynamics on a highly accurate potential energy surface
9. A new ab initio potential energy surface for the collisional excitation of N{sub 2}H{sup +} by H{sub 2}
10. Accurate high level ab initio-based global potential energy surface and dynamics calculations for ground state of CH{sub 2}{sup +}
11. An accurate potential energy surface for the F + H{sub 2} → HF + H reaction by the coupled-cluster method
12. A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H2.
13. Low temperature rate coefficients of the H + CH{sup +} → C{sup +} + H{sub 2} reaction: New potential energy surface and time-independent quantum scattering
14. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the F{sup −} + CH{sub 3}F S{sub N}2 and proton-abstraction reactions
15. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH{sub 4} system
16. Quantum dynamics study on the CHIPR potential energy surface for the hydroperoxyl radical: The reactions O + OH⇋O{sub 2} + H
17. Accurate global potential energy surface for the H + OH+ collision.
18. A new ab initio potential energy surface for the collisional excitation of HCN by para- and ortho-H{sub 2}
19. A complete map of the ion chemistry of the naphthalene radical cation? DFT and RRKM modeling of a complex potential energy surface
20. Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction.
21. The hydrogen abstraction reaction H+CH4. I. New analytical potential energy surface based on fitting to ab initio calculations.
22. The Al+–H2 cation complex: Rotationally resolved infrared spectrum, potential energy surface, and rovibrational calculations.
23. A nine-dimensional ab initio global potential energy surface for the H{sub 2}O{sup +} + H{sub 2} → H{sub 3}O{sup +} + H reaction
24. The hydrogen abstraction reaction O({sup 3}P) + CH{sub 4}: A new analytical potential energy surface based on fit to ab initio calculations
25. Dynamics of (H-,H2) collisions: A time-dependent quantum mechanical investigation on a new ab initio potential energy surface.
26. Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach.
27. Accurate ab initio-based adiabatic global potential energy surface for the 2{sup 2}A″ state of NH{sub 2} by extrapolation to the complete basis set limit
28. Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface.
29. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.
30. Quasiclassical trajectory study of the reaction H+CH4(ν3=0,1)→CH3+H2 using a new ab initio potential energy surface.
31. Potential energy surface, kinetics, and dynamics study of the Cl+CH4→HCl+CH3 reaction.
32. Ab initio interpolated potential energy surface and classical reaction dynamics for HCO++H, HOC++H, and deuterated analogues.
33. Intermolecular potential energy surface and spectra of He–HCl with generalization to other rare gas–hydrogen halide complexes.
34. Potential energy surface for H2O(3A″) from accurate ab initio data with inclusion of long-range interactions.
35. A first-principles potential energy surface and vibrational states for hydrogen on Cu(100).
36. Potential energy surface and rovibrational states of the ground Ar–HI complex.
37. An Eight-Degree-of-Freedom, Time-Dependent Quantum Dynamics Study for the H₂+C₂H Reaction on a New Modified potential Energy Surface
38. Ab initio potential energy surface and near-infrared spectrum of the He–C2H2 complex.
39. An accurate ab initio potential energy surface of the He–H2 interaction.
40. Ab initio potential energy surface for H–H2.
41. Symmetry-adapted perturbation theory calculation of the Ar–H2 intermolecular potential energy surface.
42. A three-dimensional potential energy surface for the reaction N+(3P)+H2(1 Σ+g) = NH+ (X 2Π)+H(2S).
43. Theoretical characterization of the potential energy surface for H+N2→HN2. II. Computed points to define a global potential.
44. A dynamical ‘‘white spot’’ on the potential energy surface: The close interaction region of the collinear hydrogen transfer reaction F+DBr→FD+Br.
45. Potential Energy Surface of Methanol Decomposition on Cu(110)
46. Dynamics of (H{sup -},H{sub 2}) collisions: A time-dependent quantum mechanical investigation on a new ab initio potential energy surface
47. Highly accurate potential energy surface for the He-H2 dimer.
48. Analytical potential energy surface for the GeH[sub 4]+H...GeH[sub 3]+H[sub 2] reaction: Thermal...
49. A first-principles potential energy surface for Eley-Rideal reaction dynamics of H atoms on Cu(111).
50. Investigation of non-adiabatic effects for the ro-vibrational spectrum of H3+: the use of a single potential energy surface with geometry-dependent nuclear masses.
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