ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 6
BKCSDE 24(6)
June 20, 2003 

691  

A Wavepacket Study on Translational Energy Distributions of the Photo-stimulated Desorbed Xe from an Oxidized Si(001) Surface
Atsutoshi Abe, Koichi Yamashita
Keywords: Quantum wavepacket, Photo-stimulated desorption, Oxidized silicon surface
DOI: https://doi.org/10.5012/bkcs.2003.24.6.691

Abstract | Full Text: PDF

695  

Hydrogen Bonding in Aromatic Alcohol-Water Clusters: A Brief Review
Doo-Sik Ahn, In-Sun Jeon, Sang-Hee Jang, Sung-Woo Park, Sungyul Lee, Wonjo Cheong
Keywords: Hydrogen bonding, Aromatic alcohol, Water, Cluster
DOI: https://doi.org/10.5012/bkcs.2003.24.6.695

Abstract | Full Text: PDF

703  

Theoretical Study on the Nonadiabatic Transitions in the Photodissociation of Cl2, Br2, and I2
Yukako Asano, Satoshi Yabushita
Keywords: Photodissociation, Nonadiabatic transition, Spin-orbit interaction, SOCI method, Noncrossingtype transition
DOI: https://doi.org/10.5012/bkcs.2003.24.6.703

Abstract | Full Text: PDF

712  

The Construction of Semi-diabatic Potential Energy Surfaces of Excited States for Use in Excited State AIMD Studies by the Equation-of-Motion Coupled-Cluster Method
Kyoung Koo Baeck, Todd J. Martinez
Keywords: Semi-diabatic PES, AIMD, Equation-of-motion coupled-culster, Excited state
DOI: https://doi.org/10.5012/bkcs.2003.24.6.712

Abstract | Full Text: PDF

717  

Structure, Modified Scaled Quantum Mechanical Force Field and A Priori Prediction of Vibrational Spectra and Their Assignment and Exponential Scaling of Frequencies of Triphenylene
Indrajit Bandyopadhyay
Keywords: Density functional calculation, Triphenylene, Vibrational spectra
DOI: https://doi.org/10.5012/bkcs.2003.24.6.717

Abstract | Full Text: PDF

723  

Effective Valence Shell Hamiltonian Calculations on Spin-Orbit Coupling of SiH, SiH+, and SiH2+
Ye Won Chang, Hosung Sun
Keywords: Effective Hamiltonian, Spin-orbit coupling, SiH
DOI: https://doi.org/10.5012/bkcs.2003.24.6.723

Abstract | Full Text: PDF

728  

A. K. Bordbar, A. R. Ghaderi, E. Safaei, S. Tangestaninejad, A. Eslami, A. A. Saboury, A. A. Moosavi-Movahedi
Yoon Jeong Choi, Cheolbeom Bae, Yoon Sup Lee, Sangsan Lee
Keywords: Spin-orbit effect, Density functional theory, Ab initio calculation, Relativistic effective core potentials
DOI: https://doi.org/10.5012/bkcs.2003.24.6.728

Abstract | Full Text: PDF

731  

Computational Study of Mutagen X
Seung Joo Cho
Keywords: Mutagen X, Mutagenicity, SAR, Ab initio, Molecular modeling
DOI: https://doi.org/10.5012/bkcs.2003.24.6.731

Abstract | Full Text: PDF

733  

Recent Development of Linear Scaling Quantum Theories in GAMESS
Cheol Ho Choi
Keywords: Linear scaling quantum theory, Fast multipole method, Parallel algorithm, Sperical harmonics, Ab initio
DOI: https://doi.org/10.5012/bkcs.2003.24.6.733

Abstract | Full Text: PDF

739  

Electronic Structures of ANb2PS10 (A=Ag, Na) and AuNb4P2S20
Dongwoon Jung, Sung-Jin Kim†
Keywords: Mixed valency, Electronic structure, Magnetic insulator
DOI: https://doi.org/10.5012/bkcs.2003.24.6.739

Abstract | Full Text: PDF

744  

Steering the Dynamics within Reduced Space through Quantum Learning Control
Young Sik Kim
Keywords: Quantum learning control, Optimal control experiment, Quantum dynamics
DOI: https://doi.org/10.5012/bkcs.2003.24.6.744

Abstract | Full Text: PDF

751  

Monte Carlo Simulation Study of Solvent Effect on Selectivity of 18-Crown-6 to between La3+ and Nd3+ Ion
Hag-Sung Kim
Keywords: Solvent effect, Selectivity, Stability constant, Monte Carlo simulation
DOI: https://doi.org/10.5012/bkcs.2003.24.6.751

Abstract | Full Text: PDF

757  

From Gas Phase Clusters to Nanomaterials: An Overview of Theoretical Insights
Kwang S. Kim
Keywords: Computer-aided molecular design, Molecular clusters, Ionophores, Nanotubes, Nanodevices
DOI: https://doi.org/10.5012/bkcs.2003.24.6.757

Abstract | Full Text: PDF

763  

The Potential Energy Surface of BH5 and the Rate of the Hydrogen Scrambling
Kyung Hyun Kim, Yongho Kim
Keywords: BH5, Hydrogen scrambling, MCMM, Rate constant
DOI: https://doi.org/10.5012/bkcs.2003.24.6.763

Abstract | Full Text: PDF

771  

Molecular Dynamics Simulations of Small n-Alkane Clusters in a Mesoscopic Solvent
Seo Young Ko, Song Hi Lee
Keywords: Molecular dynamics simulation, Mesoscopic solvent, n-Alkane clusters
DOI: https://doi.org/10.5012/bkcs.2003.24.6.771

Abstract | Full Text: PDF

777  

Theoretical Study of the Lowest Energy Structure of the Water Undecamer
Han Myoung Lee
Keywords: Water clusters, Undecamer, Hydrogen bond
DOI: https://doi.org/10.5012/bkcs.2003.24.6.777

Abstract | Full Text: PDF

780  

Collective Electronic Oscillator Method: Application to Conjugated Organic Molecules
Jin Yong Lee
Keywords: Collective electronic oscillator, Two-photon absorption
DOI: https://doi.org/10.5012/bkcs.2003.24.6.780

Abstract | Full Text: PDF

785  

Folding Dynamics of b-Hairpins: Molecular Dynamics Simulations
Jinhyuk Lee, Soonmin Jang, Youngshang Pak, Seokmin Shin
Keywords: Protein folding, Molecular dynamics, b-Hairpin, Unfolding mechanism, Hydrophobic cluster
DOI: https://doi.org/10.5012/bkcs.2003.24.6.785

Abstract | Full Text: PDF

792  

DFT Calculation on the Electron Affinity of Polychlorinated Dibenzo-p-dioxins
Jung Eun Lee, Wonyong Choi, Byung Jin Mhin
Keywords: Polychlorinated dibenzo-p-dioxin, DFT, Electron affinity
DOI: https://doi.org/10.5012/bkcs.2003.24.6.792

Abstract | Full Text: PDF

797  

ONIOM and Its Applications to Material Chemistry and Catalyses
Keiji Morokuma
Keywords: ONIOM, Hybrid method, Catalyses, Material chemistry
DOI: https://doi.org/10.5012/bkcs.2003.24.6.797

Abstract | Full Text: PDF

802  

Thermodynamics of Small Electron-Bound Water Clusters
Sik Lee, Han Myoung Lee†
Keywords: Solvated electron, Electron-bound water cluster, Electron-water clusters, Thermodynamics, Vertical-electron detachment energy
DOI: https://doi.org/10.5012/bkcs.2003.24.6.802

Abstract | Full Text: PDF

805  

Structure Optimization of Solute Molecules via Free Energy Gradient Method
Masataka Nagaoka
Keywords: Free energy gradient, Structure optimization, Transition state
DOI: https://doi.org/10.5012/bkcs.2003.24.6.805

Abstract | Full Text: PDF

809  

Relativistic Molecular Theory
Takahito Nakajima
Keywords: Relativistic molecular theory, REL4D
DOI: https://doi.org/10.5012/bkcs.2003.24.6.809

Abstract | Full Text: PDF

812  

Recent Advances in Multireference-Based Perturbation Theory
Haruyuki Nakano, Kimihiko Hirao
Keywords: Multireference-based perturbation theory, MRMP, MC-QSPT, QCAS, SPS-SCF
DOI: https://doi.org/10.5012/bkcs.2003.24.6.812

Abstract | Full Text: PDF

817  

Investigation of the Protonated State of HIV-1 Protease Active Site
Ky-Youb Nam, Byung Ha Chang, Chul Kyu Han, Soon Gil Ahn, Kyoung Tai No
Keywords: HIV-1 protease, Protonated state, ab initio, SCI-PCM SCRF, Free energy perturbation
DOI: https://doi.org/10.5012/bkcs.2003.24.6.817

Abstract | Full Text: PDF

824  

Studies of the Monodipole-macrodipole Interactions within a-Helices Using the Point-charge Systems for Alanine
Changmoon Park
Keywords: a-Helices, Alanine, Force field, Folding
DOI: https://doi.org/10.5012/bkcs.2003.24.6.824

Abstract | Full Text: PDF

829  

Theoretical Study of C-H s-Bond Activation and Related Reactions
Shigeyoshi Sakaki
Keywords: C-H bond activation, Theoretical study, Transition metal complex, Heterolytic bond fission
DOI: https://doi.org/10.5012/bkcs.2003.24.6.829

Abstract | Full Text: PDF

832  

Theoretical Investigation of Triple Bonding between Transition Metal and Main Group Elements in ( h5-C5H5)(CO)2MºER (M = Cr, Mo, W; E = Si, Ge, Sn, Pb; R = Terphenyl Groups)
Nozomi Takagi, Kentaro Yamazaki, Shigeru Nagase
Keywords: Triple bonds, Group 6 transition metals, Group 14 elements, Density functional calculations
DOI: https://doi.org/10.5012/bkcs.2003.24.6.832

Abstract | Full Text: PDF

837  

Ab Initio Molecular Dynamics with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered Basis Functions
H. Bernhard Schlegel
Keywords: Ab initio molecular dynamics, Direct classical trajectory calculations, Born-Oppenheimer dynamics, Extended Lagrangian dynamics, ADMP
DOI: https://doi.org/10.5012/bkcs.2003.24.6.837

Abstract | Full Text: PDF

843  

Diffusion-Influenced Kinetics of Reactions Involving Polymers
Jaeyoung Sung, Pyeong Jun Park, Jinuk Lee, Woojin Lee, Ji-Hyun Kim, Sangyoub Lee
Keywords: Diffusion-influenced kinetics, Intrachain and interchain reactions
DOI: https://doi.org/10.5012/bkcs.2003.24.6.843

Abstract | Full Text: PDF

853  

Theoretical Study on the Pyrolysis of Sulphonyl Oximes in the Gas Phase
Ying Xue, Kyung A Lee, Chan Kyung Kim
Keywords: Sulphonyl oximes, Pyrolysis, ONIOM method, Transition state, Substituent effect
DOI: https://doi.org/10.5012/bkcs.2003.24.6.853

Abstract | Full Text: PDF

859  

Theoretical Study of Positronium Atoms Using Frozen Gaussian-type Geminals
Akio Takatsuka, Seiichiro Ten-no
Keywords: Gaussian-type geminals, Positron affinity, Explicitly correlated MBPT2
DOI: https://doi.org/10.5012/bkcs.2003.24.6.859

Abstract | Full Text: PDF

864  

Spin and Pseudo Spins in Theoretical Chemistry. A Unified View for Superposed and Entangled Quantum Systems
K. Yamaguchi, M. Nakano, H. Nagao, M. Okumura, S. Yamanaka, T. Kawakami, D. Yamaki, M. Nishino, Y. Shigeta, Y. Kitagawa, Y. Takano, M. Takahata, R. Takeda
Keywords: Spin, Pseudo spins, Superposition, Entanglement, Quantum systems
DOI: https://doi.org/10.5012/bkcs.2003.24.6.864

Abstract | Full Text: PDF