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European Workshop on "Quantum Systems in Chemistry and Physics"

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1.On the Evaluation of the Matrix Elements Between Non-Orthogonal Slater Determinants

机译：关于非正交血液测定素之间的基质元素的评价
- 作者：Claudio Amovilli
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- VB calculations;
- non-orthogonal Slater determinants;
2.The European Workshop 'Quantum Systems in Chemistry and Physics'

机译：化学和物理学中的欧洲车间'量子系统'
- 作者：Roy McWeeny
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
3.Correlation Effects in the Double Proton Transfer of the Formic Acid Dimer

机译：甲酸二聚体双质子转移中的相关效应
- 作者：Henryk Chojnacki
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Proton transfer;
- correlation effects;
- formic acid dimer;
4.An Improved Method of Relaxation Rate Calculation in Double-Well Potential Systems

机译：双井潜在系统中的松弛率计算方法
- 作者：L. Mihailov;M. Kirtcheva;A. Manov
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Schrodinger equation;
- double-well potential;
- tunneling system;
- reaction rate;
- Debye relaxation;
5.Sampling the Initial Conditions for Quasiclassical Trajectory Studies of Vibrational Predissociation Dynamics

机译：取样振动预测动态的拟卡萨利亚轨迹研究的初始条件
- 作者：G. Delgado-Barrio;A. Garcia-Vela;C. Garcia-Rizo;M. I. Hernandez;P. Villarreal
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Sampling initial conditions;
- vibrational predissociation;
- van der Waals clusters;
6.Core-Valence Separation for an Open-Shell Atom in the LST-DFT

机译：LST-DFT中开放式壳原子的核心价分离
- 作者：L. S. Georgiev;Ya. I. Delchev;R. L. Pavlov;J. Maruani
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Core-valence separation;
- open-shell atom;
- local-scaling transformation;
- density func-tional theory;
7.Energy Estimates for Local Chemical Processes in Condensed Matter

机译：炼细物质中当地化学过程的能量估计
- 作者：Cesare Pisani;Silvia Casassa
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Local chemical processes;
- defects in condensed matter;
- color centers;
- magnesium oxide;
- partition technique;
8.The Calculation of Some Processes Involving Transitions to the Continuum

机译：计算涉及过渡到连续内的过程的计算
- 作者：R. Moccia;S. Mengali;R. Montuoro
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
9.Separability in Quantum Mechanics

机译：量子力学的可分离性
- 作者：Roy McWeeny
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Separability;
- wavefunction factorization;
- additivity rules;
- LiCl dissociation;
- group func-tions;
10.On the Accuracy of the Algebraic Approximation in Molecular Electronic Structure Studies: VII. Matrix Valence Bond Calculations for the Hydrogen Molecule Ground State

机译：分子电子结构研究中代数近似的准确性：VII。氢分子基地的基质价键计算
- 作者：D. Moncrieff;S. Wilson
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Algebraic approximation;
- finite basis sets;
- Gaussian basis sets;
- even-tempered basis sets;
- distributed basis sets;
- valence bond theory;
11.Optical Spectra of High-Temperature Superconductors

机译：高温超导体的光谱
- 作者：Mladen Georgiev;Lubomir Mihailov
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Optical spectra;
- layered perovskites;
- polarons and bipolarons;
- photoinduced phenomena;
- phase segregation;
12.A New Approach to Valence Bond Calculations: CASVB

机译：价值键计算的新方法：Casvb
- 作者：Thorstein Thorsteinsson;David L. Cooper;Joseph Gerratt;Mario Raimondi
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Valence-bond wavefunctions;
- non-unitary orbital transformations;
- CASVB;
13.Revisiting the Off-Center Impurity Problem: Reorientational Rates of Hindered Rotators

机译：重新审视离心杂质问题：阻碍旋转器的重新定位率
- 作者：P. Petrova;M. Ivanovitch;M. Georgiev;M. Mladenova;G. Baldacchini;R. M. Montereali;U. M. Grassano;A. Scacco
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
14.Theoretical Study of the TiO_2 and MgO Surface Acidity and the Adsorption of Acids and Bases

机译：TiO_2和MgO表面酸度的理论研究及酸碱的吸附
- 作者：Alexis Markovits;Jamila Ahdjouj;Christian Minot
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Periodic Hartree—Fock calculations;
- metal oxide;
- surface acidity;
- absorption;
- hard or soft acid or base0;
15.Optimized Effective Potential for Atoms and Molecules

机译：优化原子和分子的有效潜力
- 作者：T. Grabo;T. Kreibich;E. K. U. Gross
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Optimized effective potential;
- density functional theory;
- exchange functional;
- correlation functionals;
16.The Relativistic Quantum Defect Orbital Method and some of its Applications

机译：相对论量子缺陷轨道法和其一些应用
- 作者：Immaculada Martin
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
17.Multireference Brillouin—Wigner Coupled-Cluster Theory: Hilbert Space Approach

机译：多引导布里渊 - Wigner耦合集群理论：希尔伯特空间方法
- 作者：Jozef Masik;Ivan Hubac
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Multireference;
- coupled clusters;
- perturbation theory;
- Brillouin-Wigner;
- single-root;
18.Effect of the Vibrational/Rotational Energy Partitioning on the Energy Transfer in Atom-Triatomic Molecule Collisions

机译：振动/旋转能量分配对原子 - 三种分子碰撞中能量转移的影响
- 作者：I. Rosenblum;E. I. Dashevskaya;E. E. Nikitin;I. Oref
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Unimolecular reactions;
- collisional energy transfer;
- sampling methods;
19.The Characteristic (Crossover) Temperature in the Theory of Thermally Activated Tunneling Processes

机译：热激活隧道工艺理论中的特征（交叉）温度
- 作者：S. G. Christov
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Tunnel effect;
- electron emission;
- reaction rates;
20.Fragmentation of ArJ': The Role of Rotational and Vibrational Predissociation Dynamics

机译：ARJ的碎片“：旋转和振动预测动态的作用
- 作者：E. Buonomo;F. A. Gianturco
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年
- Cluster dynamics;
- rotational predissociation;
- vibrational predissociation;
- quantum struc-tures;
- interaction forces;
21.Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions

机译：广义多体形波力造成的化学结构，光谱和电子散射研究
- 作者：Marco Antonio Chaer Nascimento
- 会议名称：《European Workshop on "Quantum Systems in Chemistry and Physics"》 | 1997年