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1.
Pavel Rosmus 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》1987,99(12):1333-1335
2.
3.
The method for constructing hybrid orbitals described earlier is now used for the analysis of CNDO/2 wave functions of molecules containing nitrogen atoms in order to get information on the type of hybridization of nitrogen lone pair orbitals in various compounds. 相似文献
4.
G. Chambaud W. Gabriel T. Schmelz P. Rosmus A. Spielfiedel N. Feautrier 《Theoretical chemistry accounts》1993,87(1-2):5-17
Summary The three-dimensional potential energy functions have been calculated from highly correlated multireference configuration interaction electronic wavefunctions for theX
3
B
1,a
1
A
1, andb
1
B
1 states of the NH
2
+
ion. For the quasi-linear electronic ground state this information and the electric dipole moment functions have been used to calculate spectroscopic constants, line intensities and rotationally resolved absorption spectra. For thea
1
A
1-b
1
B
1 bent/quasi-linear Renner-Teller system ro-vibronic energy levels have been obtained from a variational approach accounting for anharmonicity, rotation-vibration and electronic angular momenta coupling effects. The vibronic levels are given for energies up to 13 500 cm–1 for the bending levels and up to 8000 cm–1 for the stretching and combination levels.Dedicated in the honor of Prof. Werner Kutzelnigg 相似文献
5.
N. Bjerre A. O. Mitrushenkov P. Palmieri P. Rosmus 《Theoretical chemistry accounts》1998,100(1-4):51-59
The spin-orbit and the spin-spin coupling constants of the 4Πg state of the He2
− ion, of the parent a3Σu
+, and of the b3Πg states of He2 have been evaluated by a multireference configuration interaction method. The theoretical spin-spin splittings of the a3Σu
+ state and the R-dependent spin-spin function are found to be in excellent agreement with experiment, with deviations in the range of a few
MHz. The theoretical spin-orbit constants and splittings of the b3Πg state are larger than the experimental values by about 370 MHz. The spin-orbit coupling constant of the 4Πg state of He2
− is␣estimated to be three times smaller than in the b3Πg state, but one of the intramultiplet off-diagonal spin-spin interactions is predicted to give a large contribution to the
fine structure of the metastable ion. The theoretical fine structure constants for the He2
− ion are expected to␣aid future spectroscopic investigations of the fine structure splittings of the negative ion.
Received: 14 April 1998 / Accepted: 27 July 1998 / Published online: 19 October 1998 相似文献
6.
Evgueni Riaplov John P Maier Dietmar Panten Pavel Rosmus 《Journal of Molecular Spectroscopy》2003,222(1):15-21
Mass selected C2S− ions have been co-deposited with neon to grow a matrix at 6 K. The and electronic absorption spectra of the linear CCS− anion have been identified with origin band at 10 606 and 22 273 cm−1, respectively. After exposure to UV radiation a new electronic transition of CCS is observed (origin band at 30 563 cm−1) in addition to its known band system. Ab initio calculations provide support for the symmetry assignment of the upper electronic states of CCS−, CCS and of the vibrational structure in the spectra. 相似文献
7.
8.
9.
Maria Pilar De Lara Castells Alexander O. Mitrushenkov Paolo Palmieri Frèdèric Le Quèrè Cèline Leonard Pavel Rosmus 《Molecular physics》2013,111(21):1713-1727
The state specific predissociation of OH/OD in its lowest electronically excited state (A2Σ+,v',N',F1/F2) is investigated by time dependent wave packet propagation techniques. To improve the accuracy of the potential energy curves, spin-orbit, spin-spin and rotational interactions required for the treatment, we have refined our CI techniques, using optimal orbitals for each of the electronic states. Potential energy curves, matrix elements and lifetimes of the rotational sublevels are compared with experiment and with theoretical values from multichannel scattering theory 相似文献
10.
Using coupled-cluster approach full six-dimensional analytic potential energy surfaces for two cyclic SiC(3) isomers [C-C transannular bond (I) and Si-C transannular bond (II)] have been generated and used to calculate anharmonic vibrational wave functions. Several strong low-lying anharmonic resonances have been found. In both isomers already some of the fundamental transitions cannot be described within the harmonic approximation. Adiabatic electron affinities and ionization energies have been calculated as well. The Franck-Condon factors for the photodetachment processes c-SiC(3) (-)(I)-->c-SiC(3)(I) and c-SiC(3) (-)(II)-->c-SiC(3)(II) are reported. 相似文献