In this paper,the theory of constructing PES of polyatomic molecules by dynamic Lie algebraic method is presented,and its application in different molecular systems is introduced.
本文主要介绍了用动力学李代数方法构造多原子分子势能面的理论方法,及其在不同分子体系中的应用。
This model may be powerful for the calculation of some polyatomic molecule collision.
介绍一种多原子分子反应动力学的量子力学处理方法———半刚性振转靶模型 。
The dissociation of polyatomic molecules in the intense femtosecond laser field (10~(13)-1014W/cm~2) was investigated both experimentally and theoretically.
从实验和理论两个方面研究飞秒强激光场(1013-1014W/cm 2)中多原子分子的解离。
Using Crank Nicolson algorithm, the high order harmonic generation from one dimension multi atom molecular ion in an ultra short laser field is calculated.
从经典方程出发 ,采用克兰克尼科尔森中心差分法对一维多原子分子离子与一维超短强激光场相互作用产生的高次谐波进行了数值模拟计算 ,发现激光场的初始相位对高次谐波辐射谱有明显影响 ;通过进一步研究 ,给出了初步解释。
The vibrational model of linear polyatomic molecule is adopted,choosing atomic displacements along and perpendicular to bond axis as the internal coordinates,multidimensional coupling oscillators and outstripping quadratic power terms of the potential function,respectively,as zero order approximation and perturbation.
采用键长伸缩和垂直键轴位移为内坐标,多维耦合谐振子、势函数中超过二次幂的项分别为零级近似和微扰的线型多原子分子振动模型,运用广义线性量子变换理论和定态微扰论对线型多原子分子振动进行了普遍求解,将线型多原子分子简谐振动能量本征值和态的求解转化成正定和半正定矩阵的对角化问题,微扰矩阵元、能量和波函数各级修正的计算转换到多维无耦合谐振子的本征表象中进行。
By specializing the Hamiltonian of Nose s extended system in rigid multibody systems, we develop rigorous motion equations for rigid multibody molecular dynamics in canonical ensemble.
通过将Nose所定义的扩展系统哈密顿量推广到刚性多原子分子系统中,严格地推导了刚性多原子分子在正则系综下的运动方程。
The Quantum Dynamics Calculation of Atom-Polyatomic Reaction Systems;
单原子—多原子分子反应体系的量子动力学计算
The search for accurate electronic wave functions of polyatomic molecules uses mainly the MO method.
寻求多原子分子的准确电子波函数主要用MO法。
Time-dependent Quantum Dynamics Study for Polyatomic Molecule Reaction Scattering;
多原子分子反应散射的含时量子动力学研究
A Study of the Time-dependent Quantum Dynamics of Polyatomic Reaction Systems;
多原子分子反应体系的量子含时动力学研究
Time-dependent Quantum Dynamics Study for Polyatomic Molecule Reaction Collision;
多原子分子反应碰撞的含时量子动力学研究
THEORY OF MULTI-PHOTON PHOTO-DISSOCIATION OF POLYATOMIC MOLECULES IN AN INTENSE INFRARED LASER FIELD
多原子分子在强红外激光场作用下的多光子光致离解理论
THE DISSOCIATION MODEL OF POLYATOMIC MOLECULE INDUCED BY INFRARED LASER FIELD
红外激光场诱发下的多原子分子离解反应模型
The Priority of Solving Multi-atom Molecule with Density Function Theory;
利用密度泛函理论处理多原子分子问题的优势
The ways to theoretically determine the geomtric scheme of simple multiatom molecules;
简单多原子分子几何构型理论判定的几种方法
Multi-atom Molecular Ions in Intense Laser Pulse and Enhancement of High-order Harmonic Generation
强激光与一维多原子分子离子的相互作用及高次谐波的增强
The larger the number of heteroatoms, the more highly oxidized the molecule.
杂原子数越多，分子被氧化的程度越高。
Semiclassical Theory of the Recurrence Spectra of Multi-Electron Atoms and Molecules in Strong External Fields;
强外场中多电子原子、分子回归谱的半经典理论
All are built from numberless atoms, the majority of them united into molecules.
所有的都是由不计其数的原子构成，其中大多数原子结合成为分子。
The Study on Quantum Interference and Optical Emission in Atomic, Molecular and Ionic Multi-level Systems;
原子、分子和离子多能级系统中的量子干涉及光辐射研究
a unit of magnetic moment of a molecular or atomic or subatomic particle.
分子或原子或亚原子粒子的磁矩单位。
Many events that occur are actually atomic or molecular in nature.
自然界中的许多事件是原子或者分子造成的。
Simple Methods for Judging the Space Shapes of Multi-atom Covalent Molecules;
多原子共价型分子空间形状的简易判定法
multi-channel atomic absorption spectrophotometer
多道原子吸收分光光度计