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  1. No Access

    Article

    Ab initio studies on reaction H2C=C(OH)Li+CH3 + (CH3 -)

    The possible structures and isomerizations of H2C=C(OH)Li are studied theoretically by the gradient analytical method at RHF/6-31+G level. According to these results, reactions of H2C=C(OH)Li with CH3 ...

    Yigui Wang, Changjun Sun, Conghao Deng in Science in China Series B: Chemistry (1998)

  2. No Access

    Article

    Effect of substituents (NH2, OH, F) on structures and stability of lithofluorosilylenoids

    Isomeric structures and energies of three kinds of lithofluorosilylenoids, R2SiLiF (R = NH2, OH, F) were studied using theab initio molecular orbital theory. The calculations show that thermal stability of the th...

    Dacheng Feng, Shengyu Feng, Conghao Deng in Science in China Series B: Chemistry (1998)

  3. No Access

    Article

    Quantum scattering LCAC-SW theory studies on reaction probabilities of three-dimensional H + H2 (v, j) → H2 (v′, j′) + H reaction

    Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three-dimensional (3-D) state-to-state H + H2 (v, j) →H 2(v′, j′) + H reaction are calc...

    Wencai Lü, Zhengting Cai, Conghao Deng in Science in China Series B: Chemistry (1998)

  4. No Access

    Article

    Convergence patterns of hyperspherical harmonic expansion—1S states of the helium atom

    Yixuan Wang, Yunjie Mi, Conghao Deng, **uhui Lu in Chinese Science Bulletin (1998)

  5. No Access

    Article

    Multiphoton excitation of an ammonia molecule in laser fields

    The multiphoton excitation of NH3 in laser fields is discussed using the second quantization and unitary transformations. The stretch-vibration energy spectrum obtained from an optimized Hamiltonian is in good ag...

    Luning Pan, Shiliang Ding, Conghao Deng in Science in China Series B: Chemistry (1997)

  6. No Access

    Article

    A potential harmonic method for the three-body coulomb problem

    A potential harmonic method that is suitable for the three-body coulomb systems is presented. This method is applied to solve the three-body Schroedinger equations for He and e + e − e + directly, and the calcul...

    Wensheng Bian, Conghao Deng in Theoretical Chemistry Accounts (1997)

  7. No Access

    Article

    Three-dimensional quantum dynamics study of vibrational predissociation of HeI2 van der Waals molecule for low vibrational excitation using the time-dependent wave packet method

    Three-dimensional quantum mechanical calculations for vibrational predissociation of He12(B) van der Waals molecules are presented using the time-dependent wave packet technique within the golden rule approximati...

    Daren Guan, **an Zhao, Conghao Deng… in Science in China Series B: Chemistry (1997)

  8. No Access

    Article

    Precise potential harmonic approach to directly solving Schrödinger equations of helium-like three-body systems

    A complete potential harmonic scheme is presented, including the linked coupled hyperradial ordinary differential equations and the secular equation of eigenenergy. It has been used to directly solve the Schrö...

    Yixuan Wang, Conghao Deng in Science in China Series B: Chemistry (1997)

  9. No Access

    Article

    Nonvariational calculation of eigenenergies for3S states of helium-like systems

    Yixuan Wang, Conghao Deng in Chinese Science Bulletin (1997)

  10. No Access

    Article

    Structures and isomerization of cabenoids H2CLiBr

    Huayu Qiu, Conghao Deng in Chinese Science Bulletin (1997)

  11. No Access

    Article

    Direct solution of H 2 + Schrödinger equation using the hyperspherical coordinate

    By introducing a Gaussian factor to describe the fact that the nuclei in H 2 + vibrate around a fixed point, we have modified the method of hyperspherical harm...

    Wensheng Bian, Conghao Deng in Theoretica chimica acta (1995)