AUTOFIT, an automated fitting tool for broadband rotational spectra, and applications to 1-hexanal
暂无分享,去创建一个
Amanda L. Steber | R. D. Suenram | Brooks H. Pate | Cristobal Perez | Daniel P. Zaleski | Nathan A. Seifert | Steven T. Shipman | Ian A. Finneran | Justin L. Neill | Alberto Lesarri | A. Lesarri | R. Suenram | C. Pérez | B. Pate | Ian A Finneran | D. Zaleski | A. Steber | J. Neill | S. Shipman
[1] Gordon G. Brown,et al. A broadband Fourier transform microwave spectrometer based on chirped pulse excitation. , 2008, The Review of scientific instruments.
[2] Michael J. Frisch,et al. Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets , 1984 .
[3] F. Weigend,et al. Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations , 2002 .
[4] G. T. Fraser,et al. Investigation of Conformationally Rich Molecules: Rotational Spectra of Fifteen Conformational Isomers of 1-Octene , 2001 .
[5] H. S. Gutowsky,et al. Relaxation of conformers and isomers in seeded supersonic jets of inert gases , 1990 .
[6] R. Suenram,et al. Structure Determination of Strawberry Aldehyde by Broadband Microwave Spectroscopy: Conformational Stabilization by Dispersive Interactions , 2011 .
[7] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[8] B. Martínez-Haya,et al. Microwave spectroscopy and quantum chemical investigation of nine low energy conformers of the 15-crown-5 ether. , 2012, Physical chemistry chemical physics : PCCP.
[9] Herbert M. Pickett,et al. The fitting and prediction of vibration-rotation spectra with spin interactions , 1991 .
[10] B. Pate,et al. New Techniques in Microwave Spectroscopy , 2011 .
[11] H. S. Gutowsky,et al. Rotational patches: Stark effect, dipole moment, and dynamics of water loosely bound to benzene , 2000 .
[12] Ian A Finneran,et al. Rotational spectroscopy of 2-methylfuran from 8.7 to 960 GHz , 2012 .
[13] J. Watson. Simplification of the molecular vibration-rotation hamiltonian , 2002 .
[14] R. Suenram,et al. Gas-phase conformational distributions for the 2-alkylalcohols 2-pentanol and 2-hexanol from microwave spectroscopy , 2008 .
[15] Michael Schmitt,et al. Application of genetic algorithms in automated assignments of high-resolution spectra , 2006 .
[16] G. T. Fraser,et al. Rotational Spectra of Seven Conformational Isomers of 1-Hexene , 2000 .
[17] S. Cooke,et al. Decoding Pure Rotational Molecular Spectra for Asymmetric Molecules , 2012, 1204.3226.
[18] S. Shipman,et al. The rotational spectrum of methyl ethyl ketone in its ground vibrational state , 2014 .
[19] C. C. Costain,et al. A NEW CRITERION FOR THE DETERMINATION OF MOLECULAR STRUCTURES FROM GROUND STATE ROTATIONAL CONSTANTS , 1958 .
[20] Li-Hong Xu,et al. Conformational isomerism in 1-heptanal , 2006 .
[21] J. López,et al. Seven conformers of L-threonine in the gas phase: a LA-MB-FTMW study. , 2009, Physical chemistry chemical physics : PCCP.
[22] G. T. Fraser,et al. Rotational spectra of four of the five conformers of 1-pentene , 2000 .
[23] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[24] Brooks H. Pate,et al. Broadband Fourier transform rotational spectroscopy for structure determination: The water heptamer , 2013 .
[25] J. P. McMillan,et al. An analysis of a preliminary ALMA Orion KL spectrum via the use of complete experimental spectra from the laboratory , 2012 .
[26] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[27] Frederick R. Manby,et al. Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations , 2003 .
[28] J. Kraitchman. Determination of Molecular Structure from Microwave Spectroscopic Data , 1953 .
[29] Brooks H. Pate,et al. A Ka-band chirped-pulse Fourier transform microwave spectrometer , 2010 .
[30] S. Grimme,et al. Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase. , 2013, Physical chemistry chemical physics : PCCP.
[31] N. Walker,et al. Internal rotation and halogen bonds in CF3I···NH3 and CF3I···N(CH3)3 probed by broadband rotational spectroscopy. , 2011, Physical chemistry chemical physics : PCCP.
[32] N. Walker,et al. Molecular geometries of H2S···ICF3 and H2O···ICF3 characterised by broadband rotational spectroscopy. , 2011, Physical chemistry chemical physics : PCCP.
[33] Nathan A. Seifert,et al. The interplay of hydrogen bonding and dispersion in phenol dimer and trimer: structures from broadband rotational spectroscopy. , 2013, Physical chemistry chemical physics : PCCP.
[34] Ron Wehrens,et al. Direct determination of molecular constants from rovibronic spectra with genetic algorithms , 2000 .
[35] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[36] S. Grimme. Density functional theory with London dispersion corrections , 2011 .
[37] E. J. Campbell,et al. The gas dynamics of a pulsed supersonic nozzle molecular source as observed with a Fabry–Perot cavity microwave spectrometer , 1981 .
[38] J. López,et al. Conformations of γ-aminobutyric acid (GABA): the role of the n→π* interaction. , 2010, Angewandte Chemie.
[39] Gerrit C. Groenenboom,et al. New applications of the genetic algorithm for the interpretation of high-resolution spectra , 2004, Canadian Journal of Chemistry.
[40] H. J. Neusser,et al. Highly resolved UV spectroscopy: structure of S1 benzonitrile and benzonitrile-argon by correlation automated rotational fitting , 1997 .
[41] V. Laurie. Studies of internal molecular motions and conformation by microwave spectroscopy , 1970 .
[42] C. Puzzarini. Rotational spectroscopy meets theory. , 2013, Physical chemistry chemical physics : PCCP.
[43] Steven T. Shipman,et al. Room temperature chirped-pulse Fourier transform microwave spectroscopy of anisole , 2011 .
[44] Matthew L. Leininger,et al. Psi4: an open‐source ab initio electronic structure program , 2012 .