Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate

Theo Kurtén; Markku R. Sundberg; Hanna Vehkamäki; Madis Noppel; Johanna Blomqvist; Markku Kulmala

doi:10.1021/jp0613081

Ab Initio and Density Functional Theory Reinvestigation of Gas-Phase Sulfuric Acid Monohydrate and Ammonium Hydrogen Sulfate

The Journal of Physical Chemistry A ◽

10.1021/jp0613081 ◽

2006 ◽

Vol 110 (22) ◽

pp. 7178-7188 ◽

Cited By ~ 77

Author(s):

Theo Kurtén ◽

Markku R. Sundberg ◽

Hanna Vehkamäki ◽

Madis Noppel ◽

Johanna Blomqvist ◽

...

Keyword(s):

Density Functional Theory ◽

Sulfuric Acid ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Hydrogen Sulfate ◽

Functional Theory ◽

Ammonium Hydrogen ◽

Ammonium Hydrogen Sulfate

Download Full-text

Ab initio and density functional theory studies of the structure, gas-phase acidity and aromaticity of tetraselenosquaric acid

Chinese Journal of Chemistry ◽

10.1002/cjoc.20000180603 ◽

2010 ◽

Vol 18 (6) ◽

pp. 808-814 ◽

Cited By ~ 12

Author(s):

Li-Xin Zhou

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Functional Theory ◽

Gas Phase Acidity

Download Full-text

N,N-Dimethylthioformamide andN,N-Dimethylthiocarbamoyl Chloride: Molecular Structure by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital and Density Functional Theory Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp022419c ◽

2003 ◽

Vol 107 (23) ◽

pp. 4697-4706 ◽

Cited By ~ 4

Author(s):

Tore H. Johansen ◽

Kolbjørn Hagen

Keyword(s):

Molecular Structure ◽

Density Functional Theory ◽

Electron Diffraction ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Gas Phase Electron Diffraction

Download Full-text

FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree–Fock calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2007.11.013 ◽

2008 ◽

Vol 71 (1) ◽

pp. 59-67 ◽

Cited By ~ 13

Author(s):

M.K. Subramanian ◽

P.M. Anbarasan ◽

V. Ilangovan ◽

S. Moorthy Babu

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Infrared Spectra ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Ft Ir ◽

Ft Raman

Download Full-text

Gas phase isomerization enthalpies of organic compounds: A semiempirical, density functional theory, and ab initio post-Hartree–Fock theoretical study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.02.030 ◽

2010 ◽

Vol 948 (1-3) ◽

pp. 102-107 ◽

Cited By ~ 33

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Organic Compounds ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Hartree Fock

Download Full-text

Density Functional Theory and ab Initio Studies of the Structure and Energetics of Digallium Tetraoxide, Ga2O4, in the Gas Phase

The Journal of Physical Chemistry A ◽

10.1021/jp210735e ◽

2012 ◽

Vol 116 (12) ◽

pp. 3215-3223 ◽

Cited By ~ 7

Author(s):

Neelum Seeburrun ◽

Hassan H. Abdallah ◽

Ponnadurai Ramasami

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Functional Theory

Download Full-text

Ab initio molecular dynamics simulation of H5 O2+ and H7 O3+ gas phase clusters based on density functional theory

Molecular Physics ◽

10.1080/002689797171076 ◽

1997 ◽

Vol 91 (5) ◽

pp. 963-975 ◽

Cited By ~ 3

Author(s):

VOLKER TERMATH ◽

JOACHIM SAUER

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Functional Theory ◽

Gas Phase Clusters

Download Full-text

Ab initio study of the gas-phase structure and electronic properties of M–CH3 (M=Li, Na) and M–CCH (M=Li, Na, K): A combined post-Hartree–Fock and density functional theory study

The Journal of Chemical Physics ◽

10.1063/1.480671 ◽

2000 ◽

Vol 112 (3) ◽

pp. 1178-1191 ◽

Cited By ~ 21

Author(s):

G. Scalmani ◽

J. L. Brédas ◽

V. Barone

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Phase Structure ◽

Density Functional ◽

Ab Initio Study ◽

Density Functional Theory Study ◽

Functional Theory ◽

Hartree Fock ◽

Gas Phase Structure

Download Full-text

The gas phase acidity of trifluoromethanesulphonic acid. An ab initio MO and density functional theory study

Journal of Molecular Structure ◽

10.1016/s0022-2860(98)00389-5 ◽

1998 ◽

Vol 471 (1-3) ◽

pp. 105-113 ◽

Cited By ~ 4

Author(s):

André H Otto ◽

Thomas Steiger ◽

Sigurd Schrader

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Gas Phase Acidity ◽

Ab Initio Mo

Download Full-text

Molecular orbital studies of harmonic vibrations of nitrobenzene in the gas phase and solution using semi-empirical, ab initio and density functional theory calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(98)00935-1 ◽

1999 ◽

Vol 482-483 ◽

pp. 409-414 ◽

Cited By ~ 12

Author(s):

Piotr Urbanowicz ◽

Teobald Kupka ◽

Roman Wrzalik ◽

Karol Pasterny

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Molecular Orbital ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Harmonic Vibrations ◽

Semi Empirical

Download Full-text

The gas-phase acidity and aromaticity of squaric acid: an ab initio and density functional theory study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00204-3 ◽

2000 ◽

Vol 497 (1-3) ◽

pp. 137-144 ◽

Cited By ~ 27

Author(s):

Lixin Zhou ◽

Yongfan Zhang ◽

Liming Wu ◽

Junqian Li

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Gas Phase ◽

Density Functional ◽

Squaric Acid ◽

Density Functional Theory Study ◽

Functional Theory ◽

Gas Phase Acidity

Download Full-text