Revisiting the potential energy surface for the He + H2+ → HeH+ + H reaction at the full configuration interaction level

被引：46

作者：

Ramachandran, C. N. ^{[1
]}

De Fazio, D. ^{[2
]}

Cavalli, S. ^{[1
]}

Tarantelli, F. ^{[1
]}

Aquilanti, V. ^{[1
]}

机构：

[1] Univ Perugia, Dipartimento Chim, I-06123 Perugia, Italy

[2] CNR, Ist Metodol Inorgan & Plasmi, I-00016 Monterotondo, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 469卷 / 1-3期

关键词：

SCATTERING CALCULATIONS; WAVE-PACKET; DYNAMICS; ROTATION; STATES;

D O I：

10.1016/j.cplett.2008.12.035

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new potential energy surface is proposed for the title reaction. Calculations have been carried out using the full configuration interaction method and an extended basis set. The selection of geometries is based on an earlier paper [P. Palmieri et al., Mol. Phys. 98 (2000) 1835], where calculations had been made at MRCI level including all single and double excitations from the CASSCF space. Care was taken in blending the long-range two-body interactions with the short-range three-body contributions, specifically described in a hyperspherical reference frame. A many-body expansion fit is presented, with root-mean-square deviation 6 meV, adequate for further investigations of the dynamics. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：26 / 30

页数：5

共 38 条

[1] A NEW FUNCTIONAL FORM TO OBTAIN ANALYTICAL POTENTIALS OF TRIATOMIC-MOLECULES
AGUADO, A
PANIAGUA, M
[J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (02) : 1265 - 1275
[2] Global fit of ab initio potential energy surfaces - I. Triatomic systems
Aguado, A
Tablero, C
Paniagua, M
[J]. COMPUTER PHYSICS COMMUNICATIONS, 1998, 108 (2-3) : 259 - 266
[3] Quantum scattering calculations on chemical reactions
Althorpe, SC
Clary, DC
[J]. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2003, 54 : 493 - 529
[4] The He+H2+ reaction:: a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern
Aquilanti, V
Capecchi, G
Cavalli, S
De Fazio, D
Palmieri, P
Puzzarini, C
Aguilar, A
Giménez, X
Lucas, JM
[J]. CHEMICAL PHYSICS LETTERS, 2000, 318 (06) : 619 - 628
[5] NONEMPIRICAL LCAO-MO-SCF STUDY OF ENERGY SURFACE FOR LINEAR HEH2+
BROWN, PJ
HAYES, EF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 922 - &
[6] Effect of Coriolis coupling in chemical reaction dynamics
Chu, Tian-Shu
Han, Ke-Li
[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (18) : 2431 - 2441
[7] ION-MOLECULE AND CHEMI-IONIZATION REACTIONS IN H2 BY PHOTOIONIZATION
CHUPKA, WA
RUSSELL, ME
REFAEY, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) : 1518 - &
[8] On the role of scattering resonances in the F+HD reaction dynamics
De Fazio, D.
Cavalli, S.
Aquilanti, V.
Buchachenko, A. A.
Tscherbul, T. V.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (49) : 12538 - 12549
[9] Exact quantum calculations of the kinetic isotope effect: Cross sections and rate constants for the F+HD reaction and role of tunneling
De Fazio, Dario
Aquilanti, Vincenzo
Cavalli, Simonetta
Aguilar, Antonio
Lucas, Josep M.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (13)
[10] Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces
De Fazio, Dario
Aquilanti, Vincenzo
Cavalli, Simonetta
Aguilar, Antonio
Lucas, Josep M.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (06)

← 1 2 3 4 →