Symmetry-adapted tensorial formalism to model rovibrational and rovibronic spectra of molecules pertaining to various point groups

被引:140
作者
Boudon, V
Champion, JP
Gabard, T
Loëte, M
Michelot, F
Pierre, G
Rotger, M
Wenger, C
Rey, M
机构
[1] Univ Bourgogne, Phys Lab, CNRS, UMR 5027, F-21078 Dijon, France
[2] ETH, CH-8093 Zurich, Switzerland
关键词
group theory; tensorial formalism; symmetrization; rovibrational spectroscopy; lineshapes; rovibronic spectroscopy;
D O I
10.1016/j.jms.2004.02.022
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
We present a short review on the tensorial formalism developed by the Dijon group to solve molecular spectroscopy problems. This approach, originally devoted to the rovibrational spectroscopy of highly symmetrical species (spherical tops) has been recently extended in several directions: quasi-spherical tops, some symmetric and asymmetric tops, and rovibronic spectroscopy of spherical tops in a degenerate electronic state. Despite its apparent complexity (heavy notations, quite complex mathematical tools), these group theoretical tensorial methods have a great advantage of flexibility: a systematic expansion of effective terms for any rovibrational/rovibronic problem up to a given order is automatically generated. Inclusion of all possible interaction terms for any polyad scheme is therefore easy. This makes such an approach suitable for many types of molecular problems, not only the most symmetric ones. (C) 2004 Elsevier Inc. All rights reserved.
引用
收藏
页码:620 / 634
页数:15
相关论文
共 122 条
[101]   High-resolution spectroscopy and analysis of the ν4 band of 80SeF6 [J].
Rotger, M ;
Boudon, V ;
Bürger, H ;
Willner, H .
CHEMICAL PHYSICS LETTERS, 2001, 339 (1-2) :83-88
[102]   High-resolution spectroscopy and preliminary analysis of the ν1/ν8 dyad of SF535Cl [J].
Rotger, M ;
Decrette, A ;
Boudon, V ;
Loëte, M ;
Sander, S ;
Willner, H .
JOURNAL OF MOLECULAR SPECTROSCOPY, 2001, 208 (02) :169-179
[103]  
Rotger M, 1996, J RAMAN SPECTROSC, V27, P145, DOI 10.1002/(SICI)1097-4555(199602)27:2<145::AID-JRS938>3.0.CO
[104]  
2-2
[105]   Spectroscopy of XY5Z (C4v) molecules:: Development of the Hamiltonian and the transition moment operators using a tensorial formalism [J].
Rotger, M ;
Boudon, V ;
Loëte, M .
JOURNAL OF MOLECULAR SPECTROSCOPY, 2000, 200 (01) :131-137
[106]   Centrifugal distortion analysis of a near-spherical top, SO2F2:: The first determination of all six quartic centrifugal distortion constants for an asymmetric top [J].
Sarka, K ;
Demaison, J ;
Margulès, L ;
Merke, I ;
Heineking, N ;
Bürger, H ;
Ruland, H .
JOURNAL OF MOLECULAR SPECTROSCOPY, 2000, 200 (01) :55-64
[107]   Interaction of vibrational fundamental and combination states of ethylene in the 3 mu m region [J].
Sartakov, BG ;
Oomens, J ;
Reuss, J ;
Fayt, A .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1997, 185 (01) :31-47
[108]   CALCULATION OF VIBRATION-ROTATION LINE-INTENSITIES OF POLYATOMIC-MOLECULES BASED ON THE FORMALISM OF IRREDUCIBLE TENSORIAL SETS [J].
SAVELIEV, VN ;
ULENIKOV, ON .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1987, 20 (01) :67-83
[109]   TRANSFORMATION BETWEEN CARTESIAN AND SPHERICAL TENSORS [J].
STONE, AJ .
MOLECULAR PHYSICS, 1975, 29 (05) :1461-1471
[110]   Analysis of the infrared Fourier transform spectrum of the spectra of silane in the range 2930-3300 cm-1 [J].
Terki-Hassaïne, M ;
Claveau, C ;
Valentin, A ;
Pierre, G .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1999, 197 (02) :307-321