Ab initio vibration-rotation spectra of triterated isotopologues of H3+

被引：1

作者：

Amin, Amit ^{[1
]}

Nazareth, Jude ^{[1
]}

Tennyson, Jonathan ^{[1
]}

机构：

[1] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2008年 / 252卷 / 01期

关键词：

Vibration-rotation spectroscopy; H-3(+); Spectroscopic parameters;

D O I：

10.1016/j.jms.2008.06.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

Vibration-rotation energy levels for T-3(+), H2T+, T2H+, D2T+ and T2D+ are reported. These were calculated using the high accuracy model of Polyansky and Tennyson (J. Chem. Phys. 110 (1999) 5056) which explicitly allows for both adiabatic and non-adiabatic corrections to the Born-Oppenheimer approximation. These levels should be reliable to better than 0.05 cm(-1) and can thus be used to make reliable predictions of infrared spectra for the triterated H-3(+) species. (C) 2008 Elsevier Inc. All rights reserved.

引用

页码：37 / 40

页数：4

共 31 条

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