Add to ORKGAb initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determined at the Hartree-Fock level using the 6-31G* basis set. The calculated geometries of Cl2O7 at HF/6-31G* and MP2/6-31G* have been compared with the corresponding X-ray crystallographic structure. The calculated vibrational frequencies of Cl2O7 are discussed in comparison to those determined from experiment and to the corresponding quantities for some similar molecules of the type ClO3-O-X (X is F, Cl, Br, H)
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit hav...
The equilibrium structures, harmonic vibrational frequencies and binding energies of ClONO2-H2O and ...
The gas-phase infrared spectra of 1-chloro-1-fluoroethene (geminal chloro-fluoroethene, ClFC=CH2, 1,...
Ab initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determin...
Although OClO photolysis was one of the first photochemical reactions to be studied, the primary pho...
Halon 1113 (chlorotrifluoroethene), used in the synthesis of fluorocarbon-based polymers, has been r...
Author Institution: Department of Chemistry, Kansas State University,Infrared and Raman spectra of c...
The ab initio molecular structures and vibrational frequencies for several transition metal heptoxid...
The molecular geometry, vibrational spectra, and guage including atomic orbital (GIAO), individual g...
The structures and vibrational spectra of the title compounds have been computed by the coupled clus...
The equilibrium structure and molecular properties of trans-1-chloro-2-fluoroethylene have been inve...
Ab initio calculations are reported for the transition-metal compounds Cl3MCH3 and MCl4 (M = Ti, Zr,...
Author Institution: Chemistry Department, University of CaliforniaAn investigation of the infrared s...
Anharmonic and related constants have been calculated for CH2Cl2, CD2Cl2, and CHDCl2 by using the pr...
248-258The structure, harmonic frequencies and vibrational mode assignments for 2-chlorobenzoic acid...
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit hav...
The equilibrium structures, harmonic vibrational frequencies and binding energies of ClONO2-H2O and ...
The gas-phase infrared spectra of 1-chloro-1-fluoroethene (geminal chloro-fluoroethene, ClFC=CH2, 1,...
Ab initio force fields for the vibrations of Cl2O7 in its ground electronic state have been determin...
Although OClO photolysis was one of the first photochemical reactions to be studied, the primary pho...
Halon 1113 (chlorotrifluoroethene), used in the synthesis of fluorocarbon-based polymers, has been r...
Author Institution: Department of Chemistry, Kansas State University,Infrared and Raman spectra of c...
The ab initio molecular structures and vibrational frequencies for several transition metal heptoxid...
The molecular geometry, vibrational spectra, and guage including atomic orbital (GIAO), individual g...
The structures and vibrational spectra of the title compounds have been computed by the coupled clus...
The equilibrium structure and molecular properties of trans-1-chloro-2-fluoroethylene have been inve...
Ab initio calculations are reported for the transition-metal compounds Cl3MCH3 and MCl4 (M = Ti, Zr,...
Author Institution: Chemistry Department, University of CaliforniaAn investigation of the infrared s...
Anharmonic and related constants have been calculated for CH2Cl2, CD2Cl2, and CHDCl2 by using the pr...
248-258The structure, harmonic frequencies and vibrational mode assignments for 2-chlorobenzoic acid...
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit hav...
The equilibrium structures, harmonic vibrational frequencies and binding energies of ClONO2-H2O and ...
The gas-phase infrared spectra of 1-chloro-1-fluoroethene (geminal chloro-fluoroethene, ClFC=CH2, 1,...