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

被引：99

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 39 条

[1] Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects.: I.: Calculation of the potential points
Cencek, W
Rychlewski, J
Jaquet, R
Kutzelnigg, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1998, 108 (07): : 2831 - 2836
[2] Explicitly correlated potential energy surface of H3+, including relativistic and adiabatic corrections
Kutzelnigg, Werner
Jaquet, Ralph
[J]. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2006, 364 (1848): : 2855 - 2876
[3] The H3+ rovibrational spectrum revisited with a global electronic potential energy surface
Velilla, Luis
Lepetit, Bruno
Aguado, Alfredo
Beswick, J. Alberto
Paniagua, Miguel
[J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 129 (08):
[4] A global potential energy surface for H3+
Mizus, Irina I.
Polyansky, Oleg L.
McKemmish, Laura K.
Tennyson, Jonathan
Alijah, Alexander
Zobov, Nikolai F.
[J]. MOLECULAR PHYSICS, 2019, 117 (13) : 1663 - 1672
[5] Interpolated potential energy surfaces and dynamics for atom exchange between H and H3+, and D and H3+
Moyano, GE
Pearson, D
Collins, MA
[J]. JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (24): : 12396 - 12401
[6] Progress in calculating the potential energy surface of H3+
Adamowicz, Ludwik
Pavanello, Michele
[J]. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2012, 370 (1978): : 5001 - 5013
[7] Sub-millimeter-wave spectroscopy of the Ar•H3+ and Ar•D3+ ionic complexes
Bailleux, S
Bogey, M
Bolvin, H
Civis, S
Cordonnier, M
Krupnov, AF
Tretyakov, MY
Walters, A
Coudert, LH
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1998, 190 (01) : 130 - 139
[8] Reaction Dynamics of H3+ + CO on an Interpolated Potential Energy Surface
Le, Hai-Anh
Frankcombe, Terry J.
Collins, Michael A.
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (40): : 10783 - 10788
[9] A systematic investigation of the ground state potential energy surface of H3+
Jaquet, Ralph
Khoma, Mykhaylo V.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (15):
[10] Spectroscopy of H3+ based on a new high-accuracy global potential energy surface
Polyansky, Oleg L.
Alijah, Alexander
Zobov, Nikolai F.
Mizus, Irina I.
Ovsyannikov, Roman I.
Tennyson, Jonathan
Lodi, Lorenzo
Szidarovszky, Tamas
Csaszar, Attila G.
[J]. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 2012, 370 (1978): : 5014 - 5027

← 1 2 3 4 →