This issue of Molecular Physics features the next in a new series of invited review articles, ‘Ideas of relativistic quantum chemistry’ by Prof. Wenjian Liu of Peking University Citation1. This article follows the previous review in the series, 'Good Vibrations: Probing Biomolecular Structure and Interactions through Spectroscopy in the Gas Phase', by Prof. John Simons Citation2, and the publication in 2008 of a collection of reviews Citation3 covering some of the most important areas of interest to the journal's readership to celebrate the 50th anniversary of Molecular Physics.
Wenjian Liu's topical review focuses on relativistic quantum chemistry, a topic that is absolutely fundamental to all of quantum chemistry. His review gives a comprehensive survey of recent developments in the fundamental theory, which are expected to have increasing significance for practical electronic structure calculations in the future. At the level of molecular properties, the important role of relativistic effects is apparent in many papers recently published in Molecular Physics. For instance studies of Tc2 and Re2 Citation4, the CUO trimer Citation5, and the UX4 tetrahalides Citation6 exemplify the need for adequate treatment of relativistic effects in predicting structure and potential surfaces of molecules containing heavy elements. Hyperfine structure in spectroscopy is a related area that is well-illustrated by a joint theory-experimental study of bromofluoromethane Citation7, as well as a comprehensive review on quadrupole moments Citation8. Group theoretical considerations are foremost in another recent article on bismuth and antimony clusters Citation9.
Molecular Physics has a long-standing tradition of excellence in quantum chemistry, and continues to welcome new research article submissions in this broad area, as well as within the subfield of relativistic quantum chemistry that is highlighted by Wenjian Liu's article. We draw the reader's attention to the recent Special Issues in honor of former Molecular Physics Editor Henry F. Schaefer Citation10, and current Molecular Physics Editor Hans-Joachim Werner Citation11. We intend to publish further topical reviews on other aspects of quantum chemistry in the future, as a complement to the present article, and the earlier 50th anniversary review on ‘Quantitative quantum chemistry’ Citation12.
References
- Liu , W . 2010 . Mol. Phys. , 108 : 1679
- Simons , JP . 2009 . Mol. Phys. , 107 : 2435
- Hansen , JP and Softley , TP . 1959 . Mol. Phys. , 106 ( 16–18 ) (2008), and articles following in this issue
- Borin , AC , Gobbo , JP and Roos , BO . 2009 . Mol. Phys. , 107 : 1035
- Yang , T , Tyagi , R , Zhang , Z and Pitzer , RM . 2009 . Mol. Phys. , 107 : 1193
- Zhang , YG , Li , YD and Hao , C . 2008 . Mol. Phys. , 106 : 1907
- Cazzoli , G , Puzzarini , C , Stopkowicz , S and Gauss , J . 2008 . Mol. Phys. , 106 : 1181
- Pyykko , P . 2008 . Mol. Phys. , 106 : 1965
- Balasubramanian , K . 2009 . Mol. Phys. , 107 : 797
- Crawford , TD and Sherrill , CD . 2009 . Mol. Phys. , 107 : 711
- Knowles , P , Rauhut , G and Stoll , H . 2010 . Mol. Phys. , 108 : 221
- Helgaker , T , Klopper , W and Tew , DP . 2008 . Mol. Phys. , 106 : 2107