期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 5, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3070236
关键词
carbon compounds; configuration interactions; coupled cluster calculations; hydrogen compounds; molecular configurations; organic compounds; potential energy surfaces; SCF calculations; vibrational states
资金
- Deutsche Forschungsgemeinschaft [1145]
The recently proposed explicitly correlated CCSD(T)-F12x (x=a,b) approximations [T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007)] are applied to compute equilibrium structures and harmonic as well as anharmonic vibrational frequencies for H2O, HCN, CO2, CH2O, H2O2, C2H2, CH2NH, C2H2O, and the trans-isomer of 1,2-C2H2F2. Using aug-cc-pVTZ basis sets, the CCSD(T)-F12a equilibrium geometries and harmonic vibrational frequencies are in very close agreement with CCSD(T)/aug-cc-pV5Z values. The anharmonic frequencies are evaluated using vibrational self-consistent field and vibrational configuration interaction methods based on automatically generated potential energy surfaces. The mean absolute deviation of the CCSD(T)-F12a/aug-cc-pVTZ anharmonic frequencies from experimental values amounts to only 4.0 cm(-1).
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