Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects.: II.: Rovibrational analysis for H3+ and D3+

被引：100

作者：

Jaquet, R ^{[1
]}

Cencek, W

Kutzelnigg, W

Rychlewski, J

机构：

[1] Univ Siegen, D-57068 Siegen, Germany

[2] Ruhr Univ Bochum, Lehrstuhl Theoret Chem, D-44780 Bochum, Germany

[3] Adam Mickiewicz Univ, Dept Chem, Quantum Chem Grp, PL-60780 Poznan, Poland

[4] Poznan Supercomp & Networkign Ctr, PL-61712 Poznan, Poland

来源：

JOURNAL OF CHEMICAL PHYSICS | 1998年 / 108卷 / 07期

关键词：

D O I：

10.1063/1.475703

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：

The 69 potential energy points of H-3(+) computed by Cencek et al. [J. Chem. Phys., 108, 2831 (1998), preceding paper] have been fitted to an analytical potential energy surface (PES). Rovibrational frequencies have been derived for the symmetric H-3(+) and D-3(+) isotopomers. A comparison with experiment shows residual discrepancies of a few tenths of cm(-1) which can be ascribed mainly to nonadiabatic effects. (C) 1998 American Institute of Physics.

引用

页码：2837 / 2846

页数：10

共 43 条

[41] Rovibrational states of H+3.: Part 2:: The energy region between 9000 cm-1 and 13 000 cm-1 including empirical corrections for the non-adiabatic effects
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MOLECULAR PHYSICS, 2003, 101 (1-2) : 189 - 209
[42] Analytical potential energy surface for the NH3+H2+H2 reaction: application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates
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Journal of Chemical Physics, 1997, 106 (10):
[43] Analytical potential energy surface for the NH3+H<->NH2+H-2 reaction: Application of variational transition-state theory and analysis of the equilibrium constants and kinetic isotope effects using curvilinear and rectilinear coordinates
Corchado, JC
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JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (10): : 4013 - 4021

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