viii
Preface
schools to have them familiarize with fundamental understanding of nonlinear spectroscopy and computation of it. However, the present book has been significantly
expanded for wide readers who are interested in theoretical aspects of surface
nonlinear spectroscopy. The topics covered by this book include the traditional
(electromagnetic) theory of surface nonlinear spectroscopy, quantum description
and modeling of nonlinear susceptibility, method of molecular modeling, and
computational scheme of SFG spectroscopy by MD simulation. The topics also
include recent efforts to deepen our understanding of the nonlinear susceptibility,
including quadrupole contribution, χ (3) effect, and chiral application. A few late
chapters are devoted to describe recent applications of the MD analysis of SFG
spectra for aqueous and organic interfaces. These examples demonstrate that the
combination of SFG spectroscopy and MD simulation is in fact quite powerful to
obtain clear insights into the interfaces. This book provides some problems and
solutions to help the reader to fully understand the theoretical aspects. The problems
mostly treat derivations of key formulas involved in the theory. I have shown detailed
solutions to these problems in the end of each chapter, which I think are an integral
part of this book.
I would like to acknowledge my current and former group members who helped
with improving the manuscript. In particular, Prof. Tatsuya Ishiyama extended the
applications of SFG analysis to various aqueous and organic interfaces. Dr. Kazuya
Shiratori made a key contribution to develop the theory of quadrupole in Chap. 7.
Drs. Lin Wang and Vladimir Sokolov developed the molecular modeling of various
organic species. Dr. Tatsuya Joutsuka performed the theoretical analysis of χ (3)
effect in Chap. 8. I also thank former students of my laboratory who carried out the
MD simulation of SFG spectroscopy, including Takako Imamura, Yuji Sato, Tatsuya
Kawaguchi, Yusuke Takei, Yuri Mizukoshi, Hiromi Sawai, Takashi Ishihara, Shogo
Tanaka, Kengo Saito, Tomonori Hirano, and Wataru Mori. Mr. Yamato Sato read this
manuscript and provided useful feedbacks from a viewpoint of student. The computational studies of SFG spectroscopy inevitably become collaborative works with
my colleagues including experimentalists. I am grateful to my collaborators, such as
Drs. Tahei Tahara, Shoichi Yamaguchi, Satoshi Nihonyanagi, Takayuki Miyamae,
Yukio Ouchi, Takaaki Ishibashi, Toshiki Sugimoto, Yoshiyasu Matsumoto, Mischa
Bonn, Francesco Paesani, Heather Allen, Franz Geiger, Michiel Sprik, Kenichi
Inoue, and Shen Ye. I also thank Dr. Toshiki Sugimoto for permitting me to use
original figures of ice and Mr. Ko Hosokawa and Ms. Miyuki Tonosaki for helping
with typesetting. I greatly appreciate the comments of Profs. Tony Heinz and Ron
Shen for clarifying the discussion in Chap. 2. I am also grateful to Prof. Casey
Hynes for getting me interested in this field in relation to heterogeneous atmospheric
chemistry and his continued encouragement.
Sendai, Japan
Akihiro Morita
April 2018
Preface
schools to have them familiarize with fundamental understanding of nonlinear spectroscopy and computation of it. However, the present book has been significantly
expanded for wide readers who are interested in theoretical aspects of surface
nonlinear spectroscopy. The topics covered by this book include the traditional
(electromagnetic) theory of surface nonlinear spectroscopy, quantum description
and modeling of nonlinear susceptibility, method of molecular modeling, and
computational scheme of SFG spectroscopy by MD simulation. The topics also
include recent efforts to deepen our understanding of the nonlinear susceptibility,
including quadrupole contribution, χ (3) effect, and chiral application. A few late
chapters are devoted to describe recent applications of the MD analysis of SFG
spectra for aqueous and organic interfaces. These examples demonstrate that the
combination of SFG spectroscopy and MD simulation is in fact quite powerful to
obtain clear insights into the interfaces. This book provides some problems and
solutions to help the reader to fully understand the theoretical aspects. The problems
mostly treat derivations of key formulas involved in the theory. I have shown detailed
solutions to these problems in the end of each chapter, which I think are an integral
part of this book.
I would like to acknowledge my current and former group members who helped
with improving the manuscript. In particular, Prof. Tatsuya Ishiyama extended the
applications of SFG analysis to various aqueous and organic interfaces. Dr. Kazuya
Shiratori made a key contribution to develop the theory of quadrupole in Chap. 7.
Drs. Lin Wang and Vladimir Sokolov developed the molecular modeling of various
organic species. Dr. Tatsuya Joutsuka performed the theoretical analysis of χ (3)
effect in Chap. 8. I also thank former students of my laboratory who carried out the
MD simulation of SFG spectroscopy, including Takako Imamura, Yuji Sato, Tatsuya
Kawaguchi, Yusuke Takei, Yuri Mizukoshi, Hiromi Sawai, Takashi Ishihara, Shogo
Tanaka, Kengo Saito, Tomonori Hirano, and Wataru Mori. Mr. Yamato Sato read this
manuscript and provided useful feedbacks from a viewpoint of student. The computational studies of SFG spectroscopy inevitably become collaborative works with
my colleagues including experimentalists. I am grateful to my collaborators, such as
Drs. Tahei Tahara, Shoichi Yamaguchi, Satoshi Nihonyanagi, Takayuki Miyamae,
Yukio Ouchi, Takaaki Ishibashi, Toshiki Sugimoto, Yoshiyasu Matsumoto, Mischa
Bonn, Francesco Paesani, Heather Allen, Franz Geiger, Michiel Sprik, Kenichi
Inoue, and Shen Ye. I also thank Dr. Toshiki Sugimoto for permitting me to use
original figures of ice and Mr. Ko Hosokawa and Ms. Miyuki Tonosaki for helping
with typesetting. I greatly appreciate the comments of Profs. Tony Heinz and Ron
Shen for clarifying the discussion in Chap. 2. I am also grateful to Prof. Casey
Hynes for getting me interested in this field in relation to heterogeneous atmospheric
chemistry and his continued encouragement.
Sendai, Japan
Akihiro Morita
April 2018