Results 121 to 130 of about 68,154 (216)

Electric-field jumps trigger a protein response preceeding the ultrafast photoisomerization

Heyne K, Zahn C, Brünig F, Bartonitz F, Stensitzki T, Schlesinger R, Netz R, Carlson S, Alt P, Diller R, Church J, Schapiro I.   +11 more
europepmc   +1 more source

On the additivity of bond dipole moment changes arising from bond distortions

Spectrochimica Acta Part A: Molecular Spectroscopy, 1988
Abstract The concept of bond moments and derivatives in the context of vibrational transition moments has been examined by calculations on methylene fluoride and ethene at the 3–21 G* level and N , N -dimethylformamide at the 3–21 G level.
Yordanka Dimitrova, D. Steele
semanticscholar   +4 more sources

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On the CH bond dipole moment in alkanes

The Journal of Chemical Physics, 1987
The Thomas–Reiche–Kuhn sum rule, within the acceleration gauge for the transition dipole moment, is used to partition the total number of electrons in a molecule and to define atomic populations, which can be related to corresponding experimental estimates of atomic polar tensors from IR intensities.
P. LAZZERETTI, ZANASI, Riccardo, W. T. RAYNES   +2 more
openaire   +5 more sources

The Dipole Moment of the Carbon-Carbon Bond

Journal of the American Chemical Society, 1958
Anthony J. Petro
semanticscholar   +4 more sources

Bond Angle, Dipole Moment, and Base Strength

The Journal of Chemical Physics, 1954
Julian H. Gibbs
semanticscholar   +4 more sources

Effect of an electric field on a methane molecule. II. Calculation of the degeneracy splitting of the ν3 band. Expression of the second derivatives of the CH4 dipole moment and evaluation of the second derivative of the C–H bond polarizability

, 1985
In order to interpret infrared spectra of methane adsorbed in NaA at low temperature, we have calculated the frequencies of CH4 and CD4 perturbed by an electric field.
R. Kahn, E. Cohen de Lara, K. D. Möller
openalex   +2 more sources

Some remarks on the C–H bond dipole moment

The Journal of Chemical Physics, 1986
Le moment dipolaire calcule d'une orbitale de liaison naturelle localisee σ CH , a son extremite negative dirigee vers l'hydrogene, en accord avec les conclusions de Wiberg et ...
Frank Weinhold, Alan E. Reed
openaire   +3 more sources

Effect of hydrogen bonding on the direction of the dipole-moment derivative of the O–H bond in the water molecule

, 1986
The ratio of the integrated absorption intensities of the ν3 and ν1 vibrations of H2O vapor is 20.6 [J. M. Flaud and C. Camy‐Peyret, J. Mol. Spectrosc. 55, 278 (1975)] and so the dipole‐moment derivatives for the stretching of the two bonds independently
E. Whalley, D. D. Klug
openalex   +2 more sources

Variation of Dipole Moment Function of O-H Bond of t-Butanol with the Nature of Solvent and Its Temperature

, 1985
The intermolecular influence on dipole moment function is evaluated for O-H bond of t-butanol in different nonpolar solvents at temperatures ranging from 10° to 60°C employing IR band intensities of fundamental and first overtone bands.
Surjit Singh, M. Fritzsche, I. Kümmerle, W. A. P. Luck, Hong Zheng   +4 more
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Bond length, dipole moment, and harmonic frequency of CO

The Journal of Chemical Physics, 1993
A detailed comparison of some properties of CO is given, at the modified coupled-pair functional, single and double excitation coupled-cluster (CCSD), and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), using a variety of basis sets.
Leslie A. Barnes, B. Liu, Roland Lindh
openaire   +3 more sources