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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 ...
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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...
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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...
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Article
Convergence patterns of hyperspherical harmonic expansion—1S states of the helium atom
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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...
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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...
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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...
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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...
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Article
Nonvariational calculation of eigenenergies for3S states of helium-like systems
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Article
Structures and isomerization of cabenoids H2CLiBr
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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...