The reaction between HO and (H2O) n (n = 1, 3) clusters: reaction mechanisms and tunneling effects

A diabatic parameterization of the twofold ground state potential energy surface of the H2O-OH molecular complex

“…11 The transition state associated with hydrogen atom transfer from H 2 O to OH was also identified. 10,[12][13][14] All these studies show that the transition gap is located relatively far above the two minima. The rest of the surface, i.e., most of the five-dimensional space associated with the geometry of the complex for rigid H 2 O and OH remains largely unexplored.…”

“…In a first step, the long range interaction potential corresponding to distances R OO ≥ 10 atomic units was fitted by adjusting the oxygen charge in water and one exponentially screened function associated with 5 spherical harmonics on H A O B bonds, according to expression (10). In a second step, we retained the geometries for which the energy of the first PES is located in the range [−0.01; +0.01] a.u.…”

“…7,8 Several recent calculations performed with different computational methods confirm the energy and geometry of these minima associated with hydrogen bond formation as donor or acceptor. 9,10 Experiments were also performed to analyze finely the shape of the coupled PES around the main minimum. 11 The transition state associated with hydrogen atom transfer from H 2 O to OH was also identified.…”

Theoretical and computational chemistry in Spain

“…These studies cover the development and application of theoretical methods to study a wide range of relevant topics including chemical bonding [3][4][5][6], molecular structure [7][8][9][10][11][12], molecular properties [13][14][15], molecular interactions [16][17][18], reaction mechanisms [9,[19][20][21][22][23][24][25][26], catalysis [27][28][29], surface science [29][30][31][32], photochemistry [33,34], dynamics [7,[35][36][37][38][39], solvent effects [40], diffusion processes [41], and rational drug design [42], in some cases in tight collaboration with experimental groups. This diversity in covered topics implies ongoing use of almost all computational methods and tools available in the field and has moreover led to ongoing methodological developments, like those devoted to derive localization/delocalization electronic functions and indices to analyze electron correlation, bond formation and aromaticity [3]…”

“…Hybrid QM/MM strategies are used to study computationally demanding large-systems [23,27]. Reaction mechanisms are explored in several works [19][20][21][22][23][24][25][26], with, in many cases, rate constants being determined using either variational transition state theory [20,24,37] or by means of timedependent wave packet calculations [21]. The dynamical aspects of different kinds of processes [7,[35][36][37][38][39] are also considered in several studies by means of quasi-classical trajectories, ab initio molecular dynamics, and quantum dynamics.…”