Reference    更新日期:2006-07-03


宗憓    泰延    義鴻    雅玲    仁傑   

建良    曉敬    翊倫    國瑞


宗憓

 

"Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree-Fock basis sets" L. A. Curtiss, P. C. Redfern, K. Raghavachari, J. A. Pople, Journal of Chemical Physics, 114, 108-117 (2001)[PDF file]

"Extension of Gaussian-3 theory to molecules containing third-row atoms K, Ca, Ga-Kr" L. A. Curtiss, P. C. Redfern, V. Rassolov, G. Kedziora, J. A. Pople, Journal of Chemical Physics, 114, 9287-9295 (2001).[PDF file]

"Gaussian-3 theory using scaled energies" L. A. Curtiss, K. Raghavachari, P. C. Redfern, J. A. Pople, Journal of Chemical Physics, 112, 1125-1131 (2000).[PDF file]

"Gaussian-3 theory using reduced Moller-Plesset order" L. A. Curtiss, K. Raghavachari, P. C. Redfern, V. Rassolov, J. A. Pople, Journal of Chemical Physics, 110, 4703-4709 (1999). [PDF file]

"Gaussian-3 (G3) theory for molecules containing first and second-row atoms," L. A. Curtiss, K. Raghavachari,V. Rassolov, J. A. Pople, Journal of Chemical Physics, 109, 7764-7776 (1998). [PDF file]

"Extension of Gaussian-2 theory to molecules containing third-row atoms Ga-Kr" L. A. Curtiss, M. P. McGrath, J.-P. Blaudeau, N. E. Davis, R. C. Binning Jr., L. Radom, Journal of Chemical Physics, 103, 6104-6113 (1995). [PDF file]

"Gaussian-2 theory using reduced Moller-Plesset order" L. A. Curtiss, K. Raghavachari, J. A. Pople, Journal of Chemical Physics, 98, 1293-1298 (1993). [PDF file]

"Gaussian-2 theory for molecular energies of first- and second-row compounds" L. A. Curtiss, K. Raghavachari, J. A. Pople, Journal of Chemical Physics, 94, 7221-7230 (1991). [PDF file]

"Benchmark Database of Barrier Heights for Heavy Atom Transfer, Nucleophilic Substitution, Association, and Unimolecular Reactions and Their Use to Test Density Functional Theory," Y. Zhao, N. Gonzalez-Garcia, and D. G. Truhlar, Journal of Physical Chemistry A 109, 2012-2018 (2005). [PDF file] [Supporting Information]

"How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?" B. J. Lynch and D. G. Truhlar, Journal of Physical Chemistry A 105, 2936-2941 (2001). [PDF file]

New Efficient Multi-Level Electronic Structure Methods (MLSEn) for Atomization Energies and Reaction Energy Barriers. Tsung-Hui Li, Chun-Hao Mou, and Wei-Ping Hu, Chemical Physics Letters, 397, 364-367 (2004). [PDF file]

Improved Multi-Level Electronic Structure Methods (MLSEn+d) for Atomization Energies and Reaction Energy Barriers. Tsung-Hui Li, Hui-Ru Chen, and Wei-Ping Hu Chemical Physics Letters, 412, 430-433. (2005) [PDF file]

Improved Multi-Level Electronic Structure Methods (MLSEn+d) for Atomization Energies and Reaction Energy Barriers. Tsung-Hui Li, Hui-Ru Chen, and Wei-Ping Hu Chemical Physics Letters, 412, 430-433. (2005) [PDF file]

 

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泰延

 

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義鴻

 

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雅玲

FArCCH

Cohen, A.; Lundell, J.; Gerber, R. B.; J. Chem. Phys. 2003, 119, 6415. [PDF]   My reading

FXeCCH

L. Khriachtchev et al., J. Am. Chem. Soc. 125, 4696 (2003). [PDF]V. I. Feldman et al., J. Am. Chem. Soc. 125, 4698 (2003). [PDF]

HKrCCH

L. Khriachtchev et al., J. Am. Chem. Soc. 125, 6876 (2003). [PDF]  My reading

HArF

L. Khriachtchev, M. Pettersson, N. Runeberg, J. Lundell, and M. Rasanen, Nature (London) 406, 874 (2000). [PDF]

HXeCl、HXeBr、HXeI、HKrCl in Xe and Kr

M. Pettersson, J. Lundell, and M. Rasanen, J. Chem. Phys. 102, 6423 (1995). [PDF]

Cn-Xe

Preparation and Reactivity of Compounds Containing a Carbon-Xenon Bond
H. J. Frohn and V. V. Bardin, Organometallics 20, 4750
(2001). [PDF]

The chemistry of krypton

J. F. Lehmann, H. P. A. Mercier, and G. J. Schrobilgen, Coord. Chem. Rev. 233234, 1 (2002) [PDF]

HArCl

"A theoretical study of H–Ar–Cl",S. A. C. McDowell, J. Chem. Phys. 114, 8395 (2001). [PDF]

 

Karolewski MA (2006) Repulsive interatomic potentials for noble gas bombardment of Cu and Ni targets. Nucl. Instr. and Meth. B 243, 43-50. [PDF file]

Yanying Zhao, Yu Gong, Mohua Chen, Chuanfan Ding, and Mingfei Zhou (2005) Coordination of ScO+ and YO+ by Multiple Ar, Kr, and Xe Atoms in Noble Gas Matrixes: A Matrix Isolation Infrared Spectroscopic and Theoretical Study. J. Phys. Chem. A , 109, 11765-11770.  [PDF file]

Yanying Zhao, Yu Gong, Mohua Chen, and Mingfei Zhou (2006) Noble Gas-Transition-Metal Complexes: Coordination of VO2 and VO4 by Ar and Xe Atoms in Solid Noble Gas Matrixes. J. Phys. Chem. A , 110, 1845-1849.  [PDF file]

Aristotle Papakondylis, Ioannis S. K. Kerkines, and Aristides Mavridis (2004) Theoretical Investigation of Organo-Noble Gas Compounds, HC(Ng)n+, n = 1, 2; Ng = He, Ne, Ar, Kr, and Xe. Evidence for Potentially Isolable HCArn+, HCKrn+, and HCXen+ Species. J. Phys. Chem. A , 108, 11127-11131.  [PDF file]

Tsung-Hui Li, Chun-Hao Mou, Hui-Ru Chen, and Wei-Ping Hu (2005) Theoretical Prediction of Noble-Gas Containing Anions FNgO- (Ng = He, Ar, and Kr). Journal of the American Chemical Society 127, 9241-9245. [PDF file]  [Supporting Information] [Corrected Tables] 

Tsun-Yi Lin, Jeng-Bin Hsu, and Wei-Ping Hu (2005) Theoretical Prediction of New Noble-Gas Molecules OBNgF (Ng = Ar, Kr, and Xe). Chemical Physics Letters, 402, 514-518. [PDF file]

Shih-Yao Yen, Chun-Hao Mou, and Wei-Ping Hu (2004) Strong Hydrogen Bonding between Noble-Gas Molecules (HNgF, Ng = Ar, Kr, and Xe) and Hydrogen Fluoride: A Theoretical Study. Chemical Physics Letters, 383, 606-611. [PDF file]

 

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仁傑

X3NZ  (X= H, F; Z= O, S)

"A computational investigation on the mechanism of the reaction between O(1D) and NF3" (2002), Chemical Physics Letters 366, 676–682 [PDF file]

"Theoretical investigation on the conformational space of perfluorohydroxylamine, F2NOF" (2005), Chemical Physics, 308, 193–198 [PDF file]

"Theoretical studies of the preferred connectivity in X3NZ (X= H, F; Z= O, S) types of molecules" (2002), Journal of Molecular Structure (Theochem), 619, 229–239 [PDF file]

"Bonding and Geometry of OCF3-, ONF3, and Related Molecules in Terms of the Ligand Close Packing Model" (1998), Inorg. Chem., 37, 6884-6889 [PDF file]

"Microwave spectroscopic detection of a transient phosphorus-bearing molecule, H3PO" (1999), Journal Of Chemical Physics ,110, 2 [PDF file]

"Use of Oxidation-State Differences and Molecular Orbitals to Interpret Bonding in the Series ONXYZ (X, Y, Z= H, F, Cl), HNNX3, HNNX2Y, and HNNXY2 (X, Y= H, F) and OCX3-, OCX2Y-, and OCXY2- (X,Y= H, F)" (2006), J. Phys. Chem. A, 100, 228-233

 

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建良

 

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