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排序方式: 共有81条查询结果,搜索用时 46 毫秒
1.
R. J. Hinde 《Few-Body Systems》2006,38(2-4):187-191
We compute the vibrational coupling between two H2 molecules from ab initio quantum chemical calculations of the H2-H2 potential carried out at the full configuration interaction level of theory using the atom-centered aug-cc-pVTZ basis set
for hydrogen. We compare the full configuration interaction results with those obtained using two variants of coupled cluster
theory and find that a fully iterative treatment of connected triples may be required to estimate the H2-H2 vibrational coupling accurately using coupled cluster theory. 相似文献
2.
P.R.S. Gomes I. Padron E. Crema O.A. Capurro J.O. Fernández Niello G.V. Marti A. Arazi M. Trotta J. Lubian M.E. Ortega A.J. Pacheco M.D. Rodríguez J.E. Testoni R.M. Anjos L.C. Chamon M. Dasgupta D.J. Hinde K. Hagino 《Physics letters. [Part B]》2006
Complete and incomplete fusion cross sections for the 9Be + 144Sm reaction have been measured at near-barrier energies, using the delayed X-ray detection technique. At above-barrier energies these show a suppression of complete fusion for this weakly bound projectile on an intermediate mass target. The suppression factor, attributed to 9Be break-up, was deduced from a comparison of complete fusion yields with coupled-channels calculations, and appears consistent with measured incomplete fusion product yields. At ∼10%, it is considerably smaller than the value of ∼30% previously found for a 208Pb target. Simultaneous measurements of elastic and inelastic scattering permit a clearer picture of the reaction mechanisms. 相似文献
3.
4.
Kenneth J. Miller Robert J. Hinde Janet Anderson 《Journal of computational chemistry》1989,10(1):63-76
Matrix elements for the first and second derivatives of the internal coordinates with respect to Cartesian coordinates are reported for stretching, linear, nonlinear, and out-of-plane bending and torsional motion. Derivatives of the energy with respect to the Cartesian coordinates are calculated with the chain rule. Derivatives of the energy with respect to the internal coordinates are straightforward, but the calculation of the derivatives of the internal coordinates with respect to the Cartesian coordinates can be simplified by the following two steps outlined in this article. First, the number of terms in the analytical functions can be reduced or will vanish when the derivatives of the bond length, bond angle, and torsion angle are reported in a local coordinate system in which one bond lies on an axis and an adjacent bond lies in the plane of two axes or is projected onto perpendicular planes for linear and out-of-plane bending motion. Second, a simple rotation transforms these derivatives to the appropriate orientation in the space-fixed molecular coordinate system. Functions of the internal coordinates are invariant with respect to translation and rotation. The translational invariance and the symmetry of the second derivatives for a system with L atoms are used to select L-1- and L(L-1)/2-independent first and second derivatives, respectively, of which approximately half of the latter vanish in the local coordinate system. The rotational invariance permits the transformation of the simplified derivatives in the local coordinate system to any orientation in space. The approach outlined in this article simplifies the formulas by expressing them in a local coordinate system, identifies the most convenient independent elements to compute, from which the dependent ones are calculated, and defines a transformation to the space-fixed molecular coordinate system. 相似文献
5.
Hammer NI Hinde RJ Compton RN Diri K Jordan KD Radisic D Stokes ST Bowen KH 《The Journal of chemical physics》2004,120(2):685-690
Results of experimental and theoretical studies of dipole-bound negative ions of the highly polar molecules ethylene carbonate (EC, C3H4O3, mu=5.35 D) and vinylene carbonate (VC, C3H2O3, mu=4.55 D) are presented. These negative ions are prepared in Rydberg electron transfer (RET) reactions in which rubidium (Rb) atoms, excited to ns or nd Rydberg states, collide with EC or VC molecules to produce EC- or VC- ions. In both cases ions are produced only when the Rb atoms are excited to states described by a relatively narrow range of effective principal quantum numbers, n*; the greatest yields of EC- and VC- are obtained for n*(max)=9.0+/-0.5 and 11.6+/-0.5, respectively. Charge transfer from low-lying Rydberg states of Rb is characteristic of a large excess electron binding energy (Eb) of the neutral parent; employing the previously derived empirical relationship Eb=23/n*(max)(2.8) eV, the electron binding energies are estimated to be 49+/-8 meV for EC and 24+/-3 meV for VC. Electron photodetachment studies of EC- show that the excess electron is bound by 49+/-5 meV, in excellent agreement with the RET results, lending credibility to the empirical relationship between Eb and n*(max). Vertical electron affinities for EC and VC are computed employing aug-cc-pVDZ atom-centered basis sets supplemented with a (5s5p) set of diffuse Gaussian primitives to support the dipole-bound electron; at the CCSD(T) level of theory the computed electron affinities are 40.9 and 20.1 meV for EC and VC, respectively. 相似文献
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7.
We use our rigid rotor He-LiH potential energy surface [B. K. Taylor and R. J. Hinde, J. Phys. Chem. 111, 973 (1999)] as a starting point to develop a three-dimensional potential surface that describes the interaction between He and a rotating and vibrating LiH molecule. We use a fully quantum treatment of the collision dynamics on the current potential surface to compute rovibrational state-to-state cross sections. We compute excitation and relaxation vibrational rate constants as a function of temperature by integrating these cross sections over a Maxwell-Boltzmann translational energy distribution and summing over Boltzmann-weighted initial rotational levels. The rate constants for vibrational excitation of LiH are very small for temperatures below 300 K. Rate constants for vibrational relaxation of excited LiH molecules, however, are several orders of magnitude larger and show very little temperature dependence, suggesting that the collisions that result in vibrational relaxation are governed by long-range attractive interactions. 相似文献
8.
9.
du Rietz R Hinde DJ Dasgupta M Thomas RG Gasques LR Evers M Lobanov N Wakhle A 《Physical review letters》2011,106(5):052701
The inhibition of fusion by quasifission is crucial in limiting the formation of superheavy elements in collisions of heavy nuclei. Time scales of ~10(-18) s inferred for fissionlike events from recent crystal blocking measurements were interpreted to show either that quasifission itself is slower than previously believed, or that the fraction of slow fusion-fission is higher than expected. New measurements of mass-angle distributions for (48)Ti and (64)Ni bombarding W targets show that in these reactions quasifission is the dominant process, typically occurring before the system formed after contact has made a single rotation, corresponding to time scales of ≤10(-20) s. 相似文献
10.
P. M. Walker D. J. Hinde A. P. Byrne G. D. Dracoulis W. Gelletly 《Zeitschrift für Physik A Hadrons and Nuclei》1997,359(3):225-226
The possibility that high-spin isomers in heavy nuclei might undergo fission has been investigated experimentally. The partial fission lifetime of the 34 μs, I = 34 isomer in 212Fr is found to be at least one hour. 相似文献