Reference 更新日期:2006-07-03
"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]
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
The chemistry of krypton
J. F. Lehmann, H. P. A. Mercier, and G. J. Schrobilgen, Coord. Chem. Rev.
233–234, 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]
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