The geometrical parameters of both molecules, calculated with different basis sets, can be compared fairly well with experimental results, with the exception of the N-N bond length which could be described only by using a limited direct configuration-interaction calculation. The calculated vibrational ...
Proper description of the ground electronic state of CH 3NO 2 is shown to require a multiconfiguration wavefunction and an extended basis set. Minimum basis set (STO-3G) RHF calculations incorrectly predict the triplet to be 0.48 eV lower in energy than the actual ground state singlet. Inclusio...
Output Configuration standard Current standard Voltage Rating standard Operating Force standard Oxygen Range standard Humidity Range standard Size standard Size / Dimension standard Measuring Range standard Resolution standard Interface standard Technology standard Sensing Range standard Current - Output (Max) sta...
Nine quartet states, including six bent structures (4A2, 4B2, two 4A1, and two 4B1 ) and three linear structures (4Πg and two 4Πu ), have been investigated at the selfヽonsistent field (SCF), single and double excitation configuration interaction (CISD), and complete active space (...
Borges, I (2008) Excited electronic and ionized states of the nitramide molecule, H2NNO2, studied by the symmetry adapted-cluster configuration method. Theoret Chem Acc 121: pp. 239-246Borges I (2008) Theor Chem Accounts 121:239–246
Electron-Paramagnetic-Resonance Investigations of 5f5 Configuration Ions in Cubic Single Crystals: Pu3+ in ThO2 and SrCl2, and Am4+ in ThO2 Electron-paramagnetic-resonance spectra of the isoelectronic ions Pu 3 + and Am 4 + in cubic sites of fluorite-structure single crystals have been invest...
Analysis of experimental and computational results on the competition between C–Br fission and C–Cl fission in nOπ*C=O excited Br(CH2)2COCl and on the ππ* photofragmentation channels of nitric acid suggest the following. If the one-electron configuration interaction matrix elements between ...
MO has no nodal plane parallel to the short axis and that bending withstretching is excited when the electron comes from an orbital with a smaller number of nodal planesparallel to the short axis. Thus, in the X systems of naphthalene and anthracene, very intensive 0-0transitions of Kekulé...
Contact Configuration 1NO1NC/2NO2NC Operation type Momentary/Latching Keyword led momentary push button switch Packaging and delivery Packaging Details Shouhan led momentary stainless steel push button switch 1.Neutral packing : plastic bag for goods+ inner box bubble+ inner box +carton 2. Upon cu...
Output Configuration standard Current standard Voltage Rating standard Operating Force standard Oxygen Range standard Humidity Range standard Size standard Size / Dimension standard Measuring Range standard Resolution standard Interface standard Technology