A Crystallographic Review of Alkali Borate Salts and Ab Initio
Study of Borate Ions/Molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
Cory C. Pye
An Ab Initio Study of Boric Acid, Borate, and their
Interconversion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
Cory C. Pye
Construction of a Potential Energy Surface Based on a Diabatic
Model for Proton Transfer in Molecular Pairs . . . . . . . . . . . . . . . . . . . . 179
Yuta Hori, Tomonori Ida and Motohiro Mizuno
Ab Initio Investigations of Stable Geometries of the
Atmospheric Negative Ion NO 3
− (HNO 3 ) 2 and Its Monohydrate . . . . . . . 193
Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto and Masanori Tachikawa
A Theoretical Study of Covalent Bonding Formation Between
Helium and Hydrogen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203
Taku Onishi
Small Rhodium Clusters: A HF and DFT Study–III . . . . . . . . . . . . . . . 213
M. A. Mora and M. A. Mora-Ramírez
Spectroscopy of Radiative Decay Processes in Heavy Rydberg
Alkali Atomic Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 229
Valentin B. Ternovsky, Alexander V. Glushkov, Olga Yu. Khetselius,
Marina Yu. Gurskaya and Anna A. Kuznetsova
Enhancement Factors for Positron Annihilation on Valence and
Core Orbitals of Noble-Gas Atoms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 243
D. G. Green and G. F. Gribakin
Geometric Phase and Interference Effects in Ultracold Chemical
Reactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 265
N. Balakrishnan and B. K. Kendrick
Part III Biochemistry and Biophysics
Adducts of Arzanol with Explicit Water Molecules: An Ab Initio
and DFT Study . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 281
Liliana Mammino
Computational Study of Jozimine A 2 , a Naphthylisoquinoline
Alkaloid with Antimalarial Activity . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
Mireille K. Bilonda and Liliana Mammino
xii
Contents
Study of Borate Ions/Molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 107
Cory C. Pye
An Ab Initio Study of Boric Acid, Borate, and their
Interconversion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 143
Cory C. Pye
Construction of a Potential Energy Surface Based on a Diabatic
Model for Proton Transfer in Molecular Pairs . . . . . . . . . . . . . . . . . . . . 179
Yuta Hori, Tomonori Ida and Motohiro Mizuno
Ab Initio Investigations of Stable Geometries of the
Atmospheric Negative Ion NO 3
− (HNO 3 ) 2 and Its Monohydrate . . . . . . . 193
Atsuko Ueda, Yukiumi Kita, Kanako Sekimoto and Masanori Tachikawa
A Theoretical Study of Covalent Bonding Formation Between
Helium and Hydrogen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 203
Taku Onishi
Small Rhodium Clusters: A HF and DFT Study–III . . . . . . . . . . . . . . . 213
M. A. Mora and M. A. Mora-Ramírez
Spectroscopy of Radiative Decay Processes in Heavy Rydberg
Alkali Atomic Systems . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 229
Valentin B. Ternovsky, Alexander V. Glushkov, Olga Yu. Khetselius,
Marina Yu. Gurskaya and Anna A. Kuznetsova
Enhancement Factors for Positron Annihilation on Valence and
Core Orbitals of Noble-Gas Atoms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 243
D. G. Green and G. F. Gribakin
Geometric Phase and Interference Effects in Ultracold Chemical
Reactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 265
N. Balakrishnan and B. K. Kendrick
Part III Biochemistry and Biophysics
Adducts of Arzanol with Explicit Water Molecules: An Ab Initio
and DFT Study . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 281
Liliana Mammino
Computational Study of Jozimine A 2 , a Naphthylisoquinoline
Alkaloid with Antimalarial Activity . . . . . . . . . . . . . . . . . . . . . . . . . . . . 305
Mireille K. Bilonda and Liliana Mammino
xii
Contents