The scanning tunnelling microscopy (STM) images of isolated iron phthalocyanine (FePc), cobalt phthalocyanine (CoPc), nickel phthalocyanine (NiPc) and copper phthalocyanine (CuPc) are simulated theoretically. All the ...The scanning tunnelling microscopy (STM) images of isolated iron phthalocyanine (FePc), cobalt phthalocyanine (CoPc), nickel phthalocyanine (NiPc) and copper phthalocyanine (CuPc) are simulated theoretically. All the simulated STM images show submolecular structures and reproduce well the features of the experimental images. The results show that there is a strong dependence of the STM images on the ion valence configuration of the metal ion. At the small tip bias voltages of less than 0.5 V, the central metal ions in NiPc and CuPc appear as holes in the molecular images, while they are the highlighted bumps in FePc and CoPc. The simulated images are interpreted by the fact that both FePc and CoPc systems have a significant dz2 character near the Fermi level while the NiPc and CuPc systems do not. Moreover, we predict that the central nickel ion for NiPc appears as a highlighted point when the tip bias voltage is larger than 0.7 V.展开更多
Relative absorption intensities of the Fermi resonance polyads of isolated C-H chromophore for the CHC13 molecule are calculated by one-dimensional dipole moment surface which had been obtained by the ab initio densit...Relative absorption intensities of the Fermi resonance polyads of isolated C-H chromophore for the CHC13 molecule are calculated by one-dimensional dipole moment surface which had been obtained by the ab initio density functional method B3PW91 with 6-311++G(3df,2pd)basis set,and agree very well with the experimental results.It is shown that the nonlinearity of the dipole moment surface in the vicinity of the equilibrium configuration is responsihle for the intensities anomaly,i.e.the unusual strong intensities of the second Fermi resonance polyad.展开更多
The(400)stretching overtone band of AsH3 has been observed near 8029.0 cm^(-1) and analyzed in both symmetric and asymmetric top models.The results indicate that the dynamical symmetry of the(400)local mode state has ...The(400)stretching overtone band of AsH3 has been observed near 8029.0 cm^(-1) and analyzed in both symmetric and asymmetric top models.The results indicate that the dynamical symmetry of the(400)local mode state has reduced to that of an asymmetric top and the rotational energy levels can be assigned by a set of quantum numbers J,K_(a),and K_(c).展开更多
The high resolution laser spectroscopy study on the l(2,-1)type Coriolis resonance in CH_(3)Fv_(5)RQO and pp_(3)was carried out.An improved value of E5 is obtained,E_(5)=2.3892(9)x10^(-3)cm^(-1).
基金Supported by the National Natural Science Foundation of China under Grant Nos.10074058 and 59972306the Outstanding Young Foundation of China under Grant No.20025309。
文摘The scanning tunnelling microscopy (STM) images of isolated iron phthalocyanine (FePc), cobalt phthalocyanine (CoPc), nickel phthalocyanine (NiPc) and copper phthalocyanine (CuPc) are simulated theoretically. All the simulated STM images show submolecular structures and reproduce well the features of the experimental images. The results show that there is a strong dependence of the STM images on the ion valence configuration of the metal ion. At the small tip bias voltages of less than 0.5 V, the central metal ions in NiPc and CuPc appear as holes in the molecular images, while they are the highlighted bumps in FePc and CoPc. The simulated images are interpreted by the fact that both FePc and CoPc systems have a significant dz2 character near the Fermi level while the NiPc and CuPc systems do not. Moreover, we predict that the central nickel ion for NiPc appears as a highlighted point when the tip bias voltage is larger than 0.7 V.
基金Supported by the National Natrual Science Foundation of China(No.0098GG03-71)the Chinese Academy of Sciences(No.KJ951-Al-510).
文摘Relative absorption intensities of the Fermi resonance polyads of isolated C-H chromophore for the CHC13 molecule are calculated by one-dimensional dipole moment surface which had been obtained by the ab initio density functional method B3PW91 with 6-311++G(3df,2pd)basis set,and agree very well with the experimental results.It is shown that the nonlinearity of the dipole moment surface in the vicinity of the equilibrium configuration is responsihle for the intensities anomaly,i.e.the unusual strong intensities of the second Fermi resonance polyad.
基金Supported by the National Natural Science Foundation of China under Grant No.29290304Chinese Academy of Sciences under Grant No.KMX85-17.
文摘The(400)stretching overtone band of AsH3 has been observed near 8029.0 cm^(-1) and analyzed in both symmetric and asymmetric top models.The results indicate that the dynamical symmetry of the(400)local mode state has reduced to that of an asymmetric top and the rotational energy levels can be assigned by a set of quantum numbers J,K_(a),and K_(c).
文摘The high resolution laser spectroscopy study on the l(2,-1)type Coriolis resonance in CH_(3)Fv_(5)RQO and pp_(3)was carried out.An improved value of E5 is obtained,E_(5)=2.3892(9)x10^(-3)cm^(-1).
