State-selective spectroscopy of water up to its first dissociation limit

被引：53

作者：

Grechko, Maxim ^{[1
]}

Boyarkin, Oleg V. ^{[1
]}

Rizzo, Thomas R. ^{[1
]}

Maksyutenko, Pavlo ^{[1
]}

Zobov, Nikolay F. ^{[2
]}

Shirin, Sergei V. ^{[2
]}

Lodi, Lorenzo ^{[3
]}

Tennyson, Jonathan ^{[3
]}

Csaszar, Attila G. ^{[4
]}

Polyansky, Oleg L. ^{[2
,3
]}

机构：

[1] Ecole Polytech Fed Lausanne, LCPM, CH-1015 Lausanne, Switzerland

[2] Russian Acad Sci, Inst Appl Phys, Nizhnii Novgorod 603950, Russia

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

[4] Eotvos Lorand Univ, Inst Chem, Lab Mol Spect, H-1518 Budapest 112, Hungary

来源：

JOURNAL OF CHEMICAL PHYSICS | 2009年 / 131卷 / 22期

基金：

英国工程与自然科学研究理事会;

关键词：

ab initio calculations; configuration interactions; ground states; molecule-photon collisions; photodissociation; potential energy surfaces; relativistic corrections; rotational-vibrational states; variational techniques; water; MOLECULES; SPECTRUM; H2O;

D O I：

10.1063/1.3273207

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 joint experimental and first-principles quantum chemical study of the vibration-rotation states of the water molecule up to its first dissociation limit is presented. Triple-resonance, quantum state-selective spectroscopy is used to probe the entire ladder of water's stretching vibrations up to 19 quanta of OH stretch, the last stretching state below dissociation. A new ground state potential energy surface of water is calculated using a large basis set and an all-electron, multireference configuration interaction procedure, which is augmented by relativistic corrections and fitted to a flexible functional form appropriate for a dissociating system. Variational nuclear motion calculations on this surface are used to give vibrational assignments. A total of 44 new vibrational states and 366 rotation-vibration energy levels are characterized; these span the region from 35 508 to 41 126 cm(-1) above the vibrational ground state.

引用

页数：4

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