Computational Chemistry: Reviews of Current Trends

255 Pages·2002·10.527 MB·English

by  Jerzy Leszczynski

Computational
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Computational Chemistry: Reviews of Current Trends
Editor-in-Charge: Jerzy Leszczynski,
Dept. of Chemistry, Jackson State University, USA
Published
Vol. 1: Computational Chemistry: Reviews of Current Trends
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Do3/1
urrent Trends RSITY on 09/0 Vol. 6: CEodmitepdu tbayti oJnearzl yC Lheesmzicsztryyn: sRkei views of Current Trends
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Computational
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Cheby S editor
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Published by
World Scientific Publishing Co. Pte. Ltd.
P O Box 128, Fairer Road, Singapore 912805
USA office: Suite IB, 1060 Main Street, River Edge, NJ 07661
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Current Trends ERSITY on 09/0 VCoOluMmPeU 7T ATIONAL CHEMISTRY: REVIEWS OF CURRENT TRENDS
s of NIV Copyright © 2002 by World Scientific Publishing Co. Pte. Ltd.
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ISBN 981-238-116-3
Printed in Singapore by Uto-Print
PREFACE
For the second time in 2001 Chemical & Engineering News (CEN) presented
chemistry research highlights from the past year. The senior CEN correspondent
Stu Borman selected the most important 86 research advances for this year.
They are devided into eight categories: nanotech and molecular electronics,
biochemistry, catalysis, genomics and medicine, organic chemistry, polymer
m chemistry, physical chemistry, and sensors.
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c. In reading over these advances I have realized how crucial is the need for
ntifi efficient computational performance not only in basic science, but also in almost
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www.wuse onl comIpnu ttahteio nfiarsl tt ecchhanpitqeure so.f the Vllth volume of our book series M. Di Ventra
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urrent Trends RSITY on 09/0 mtahraoenl Aeq caulut ihfcleaokwrul ygw t hhgir oaecuisuns riiarnsne gand lt pslayooto pgrmueivlssate,rrn iinct.yo te ndaem mtoop nicrgaic lrcaeuls le(aaatirboc nhinsei rtosio f i)ns qyvusetasentmitgusam tcin ocgnh teavmianriiicnoagul s nm aoes tmpheoocdrtess
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s of NIV of biological systems. Contrary to Force Field (FF) methods, quantum chemical
wU methods do not require empirical parameters and do produce results of
evieRD experimental accuracy. Moreover, quantum chemical methods allow molecular
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Cheby S parameters for Molecular Dynamics calculations has been superseded by
al nonempirical investigations of complex DNA fragments. The number and
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ut The development of efficient methods for application to large molecular
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o systems is a focus of two chapters. C. F. Guerra, F. M. Bickelhaupt and E. J.
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Baerends present an overview of development and applications of parallel and
order-N Density Functional Theory (DFT) methods. The approaches developed
in this research group allow one to address important issues concerning
structures and energetics of the DNA segments.
The next review written by S. Saebo addresses development of new methods
for calculations of electron dynamical correlation for large molecular systems.
In order to study large molecules using advanced ab initio approaches the steep
vi Preface
power-law scaling has to be reduced. It could be achieved through reformulation
of correlation methods using localized canonical orbitals. This chapter mainly
concentrates on progress in the development of the least expensive second order
Moller-Plessett (MP2) electron correlation methods, however, more accurate
approaches are also discussed.
For small and medium sized molecules, the chemical accuracy of quantum
chemical predictions has been already achieved in many fields of applications.
Among the most accurate methods are Coupled Cluster (CC) approaches. Their
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urrent Trends RSITY on 09/0 helyedcrTtorhogene incQ ausntadrnu ctcuatmrubr oeM nc. oallceuculaltairo nDs yfnoarm micosl e(cQuMlarD r)e aacptpioronasc. hF ohra ss mraelvlo mluotiloenciuzleeds
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s of NIV intermediates and mechanisms. QMD is of tremendous interest in providing
viewD U details of atmospheric reactions.
ReOR The last chapter of the volume, contributed by Y. Ishikawa and R.C.
stry: ANF Binning, Jr. provides details of their QMD studies on interconversion of
miT nitronium ion and nitric acid in small water clusters. The ab initio direct
Cheby S molecular dynamics simulations provided comprehensive understanding of the
al title reactions. The obtained data are crucial in understanding of an outcome of
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p I would like to thank all the authors for the excellent contributions and
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Shukla in putting together this volume is greatly appreciated. As always, your
feedback is very important to me, please feel free to e-mail your suggestions to
[email protected].
Jerzy Leszczynski
Jackson, MS, November 2001
CONTENTS
Preface v
1. Molecules as Components in Electronic Devices: A
First-Principles Study 1
m Massimiliano Di Ventra
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urrent Trends RSITY on 09/0 forJ oShonm De .D iWffiactutslt Examples 89
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s of NIV Jozef Noga and Pierre Valiron
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stry: ANF Reactions: Interconversion of Nitronium Ion and Nitric Acid
miT in Small Clusters 187
Cheby S Yasuyuki Ishikawa and R. C. Binning, Jr.
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Chapter 1: Molecules as Components in Electronic Devices:
A First-Principles Study
Massimiliano Di Ventra
Department of Physics
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ed froperson Thanks in large part to the ever-increasing need for computational
oadFor performance in nearly every technological application, and the approaching
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evieRD comparable to the present technology. A field that has grown around these
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Cheby S building blocks, each no larger than a single molecule. Though the idea has
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important technological problems such as electromigration, temperature and
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2 Massimilia.no Di Ventra
statistical effects that have already been major concerns in the present
microelectronics. Theory can provide invaluable help like it did in the past
for conventional electronics to achieve the goals of our society. In particular,
first-principles approaches that have had an enourmous impact in Physics,
Chemistry and Materials Science can play an equally important role in the
development of these new technologies.
In this Chapter, I will review recent work on first-principles
calculations of current-voltage (I-V) characteristics of molecular devices for
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viewD U The example in Fig. 1 is a schematic of a typical system
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The transport properties of the sample will be computed by means of
the Lippmann-Schwinger equation following Lang's approach. [11] Initially
one calculates single-particle wavefunctions and self-consistent electron
Molecules as Components in Electronic Devices: A First-Principles Study 3
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