Chemical Physics Letters, 2003, V 367, N 5-6, 10 January.

Editorial Board (inside cover) 
pp.  CO2 

Instructions to Authors 
pp.  I-II 

I.C. Walker, M.H. Palmer, M.-J. Hubin-Franskin and J. Delwiche 
VUV optical-absorption and near-threshold electron energy-loss spectra of 
pyrazole 
pp.  517-522 

Zheshuai Lin, Zhizhong Wang, Chuangtian Chen, Shyong K. Chen and Ming-Hsien Lee 
Mechanism for linear and nonlinear optical effects in KBe2BO3F2 (KBBF) crystal 
pp.  523-527 

Junjie Niu, Jian Sha, Xiangyang Ma, Jin Xu and Deren Yang 
Array-orderly single crystalline silicon nano-wires 
pp.  528-532 

Cristina P. Goncalves and Jose R. Mohallem 
Point group symmetries of the molecular orbitals of HD+ beyond the Born-
Oppenheimer approximation 
pp.  533-536 

Y.A. Kim, T. Hayashi, K. Osawa, M. Endo and M.S. Dresselhaus 
Cone-type multi-shell in the hollow core of multi-wall carbon nanotube 
pp.  537-540 

Gregory P. Smith 
Evidence of NCN as a flame intermediate for prompt NO 
pp.  541-548 

K. Niemi, T. Mosbach and H.F. Dobele 
Is the flow tube reactor with NO2 titration a reliable absolute source for 
atomic hydrogen? 
pp.  549-555 

Leif Holmlid 
First experimental observation of IR emission from Rydberg Matter: detection of 
light from a deexciting layer 
pp.  556-560 

Ya-Li Li and Takamasa Ishigaki 
Core-shell micron-scale composites of titanium oxide and carbide formed through 
controlled thermal-plasma oxidation 
pp.  561-565 

Johanna Klocker, Alfred Karpfen and Peter Wolschann 
On the structure and torsional potential of trifluoromethoxybenzene: an ab 
initio and density functional study 
pp.  566-575 

Jos Oomens, Joost M. Bakker, Boris G. Sartakov, Gerard Meijer and Gert von 
Helden 
The infrared spectrum of the benzoyl cation 
pp.  576-580 

Sunmi Kim, Hideaki Kimura, Shigeki Kuroki and Isao Ando 
A study of diffusional behavior of n-paraffin in urea/n-paraffin adduct by high 
field-gradient 1H NMR spectroscopy 
pp.  581-585 

Tawun Remsungnen and Bernd M. Rode 
Dynamical properties of the water molecules in the hydration shells of Fe(II) 
and Fe(III) ions: ab initio QM/MM molecular dynamics simulations 
pp.  586-592 

Gabor Molnar, Azzedine Bousseksou, Antoine Zwick and John J. McGarvey 
The spin-crossover phenomenon in the solid state: Do domains play a role? A 
micro-Raman study 
pp.  593-598 

H. Wang et al. 
Femtosecond fluorescence upconversion studies of excited-state proton-transfer 
dynamics in 2-(2?-hydroxyphenyl)benzoxazole (HBO) in liquid solution and DNA 
pp.  599-608 

A. Wille, St. Haubitz and K. Al-Shamery 
Laser induced adsorption site changes of CO adsorbed at nanoparticulate 
palladium aggregates on an alumina support driven by local adsorbate density 
fluctuations 
pp.  609-616 

Jan-Willem Handgraaf, Titus S. van Erp and Evert Jan Meijer 
Ab initio molecular dynamics study of liquid methanol 
pp.  617-624 

A.J.C. Varandas and L.P. Viegas 
Cone states of tri-hydrogen isotopomers and criterion for the geometric phase 
effect 
pp.  625-632 

Masashi Shiraishi, Taishi Takenobu and Masafumi Ata 
Gas-solid interactions in the hydrogen/single-walled carbon nanotube system 
pp.  633-636 

Quan-Song Li and Wei-Hai Fang 
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its 
one-water complex in the ground and excited states 
pp.  637-644 

Peng Li and Wai Yip Fan 
Characterization of SiN and other transient species in a silicon tetrachloride-
nitrogen discharge 
pp.  645-650 

C.R. Gonzalez, S. Fernandez-Alberti, J. Echave, J. Helbing and M. Chergui 
Simulations of the absorption band of the D-state of Hg2 in rare gas matrices 
pp.  651-656 

V.V.N. Ravi Kishore et al. 
On the stability and optical spectra of Alq negative ion in solution and thin 
films 
pp.  657-661 

S. Ami, M. Hliwa and C. Joachim 
Molecular `OR' and `AND' logic gates integrated in a single molecule 
pp.  662-668 

A. Catenaccio, Y. Daruich and C. Magallanes 
Temperature dependence of the permittivity of water 
pp.  669-671 

Kunihiko Ishii and Hiro Hamaguchi 
Picosecond time-resolved multiplex CARS spectroscopy using optical Kerr gating 
pp.  672-677 

Adrian R. Jaszewski, Katarzyna Tabaka, Julia Jezierska and Jadwiga Kedzierska 
The effect of the carbonyl moiety on the spin density delocalization in the 
iminoxy radicals. Hybrid density functional studies 
pp.  678-689 

N. Bityurin, L. Znaidi, P. Marteau and A. Kanaev 
UV absorption of titanium oxide based gels 
pp.  690-696 

R.Y.L. Chim, R.A. Kennedy and R.P. Tuckett 
The vacuum-UV absorption spectrum of SF5CF3; implications for its lifetime in 
the earth's atmosphere 
pp.  697-703 

Pavel Jungwirth, Joseph E. Curtis and Douglas J. Tobias 
Polarizability and aqueous solvation of the sulfate dianion 
pp.  704-710 

Ge-Bo Pan, Li-Jun Wan, Qi-Yu Zheng and Chun-Li Bai 
Highly ordered adlayers of three calix[4]arene derivatives on Au(111) surface in 
HClO4 solution: in situ STM study 
pp.  711-716 

S.C. Lyu, Y. Zhang, H. Ruh, H.J. Lee and C.J. Lee 
Synthesis of high-purity GaP nanowires using a vapor deposition method 
pp.  717-722 

Pierre Valiron, Stanislav Keduch and Jozef Noga 
Avoiding numerical instabilities in R12 calculations through universal R12 
consistent basis sets 
pp.  723-729 

Kazuo Toyota, Mayumi Ishida, Masahiro Ehara, Michael J. Frisch and Hiroshi 
Nakatsuji 
Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled 
perturbed minimum orbital-deformation (CPMOD) approach 
pp.  730-736 

M. Atanasov, C.A. Daul and C. Rauzy 
New insights into the effects of covalency on the ligand field parameters: a DFT 
study 
pp.  737-746 

Luqi Liu et al. 
Self-assembly of gold nanoparticles to carbon nanotubes using a thiol-terminated 
pyrene as interlinker 
pp.  747-752 

S.L. Lai et al. 
Interfaces between 8-hydroxyquinoline aluminum and cesium as affected by their 
deposition sequences 
pp.  753-758 

M. Rasmusson et al. 
Photodissociation of bromobenzene in solution 
pp.  759-766 

Shiliang Qu et al. 
Optical limiting properties in phthalocyanines with different substituent groups 
pp.  767-770 

Albert G. Nasibulin, Igor S. Altman and Esko I. Kauppinen 
Semiempirical dynamic phase diagrams of nanocrystalline products during copper 
(II) acetylacetonate vapour decomposition 
pp.  771-777 

Andreas He?elmann and Georg Jansen 
Intermolecular dispersion energies from time-dependent density functional theory 
pp.  778-784 

Paolo Galletto, Holger Unterhalt and Gunther Rupprechter 
The molecular orientation of CO on Pd(111): a polarization-dependent SFG study 
pp.  785-790 

Erratum 

Hua-Geu Yu 
Erratum to: Accelerating the calculation of the rovibrational energies of 
tetraatomic molecules using a two-layer Lanczos algorithm [Chem. Phys. Lett. 365 
(2002) 189-196.] 
pp.791 
Author Index 
pp.  792-804