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1. An Operator Method for Calculating Matrix Elements of Quantum Chemistry in the Basis of Slater Orbitals: Formulas for Two-Center Integrals NSTL国家科技图书文献中心

B. K.,Novosadov -  《Mathematical models and computer simulations》 - 2025,17(1) - 55~62 - 共8页

摘要: chemistry in the basis of Slater atomic orbitals is |  chemistry in the AO basis of the Slater type. | Abstract An operator method for calculating |  the elements of the Hamiltonian matrix of quantum |  proposed and formulas for two-center integrals from the
关键词: molecular modeling |  matrix element calculations |  quantum chemistry |  Slater orbitals |  multicenter integrals |  Yukawa potential

2. Physical Significance of Descriptors to Predict the Band Center of High-Entropy Nanoalloys NSTL国家科技图书文献中心

Nanba, Yusuke |  Koyama, Michihisa -  《Journal of Computational Chemistry》 - 2025,46(8) - n/a~n/a - 共8页

摘要: resembled the overlap integral of the Slater-type orbital | The band center of d orbitals (d-band center | ) has been widely used as an effective descriptor for |  analyzing material properties. However, in high-entropy |  nanoalloys, the diverse atomic environments present
关键词: d‐band center |  density functional theory |  high‐entropy nanoalloy |  machine learning |  d-band center |  high-entropy nanoalloy

3. Solution of Schrödinger Equation for Simple Diatomic Molecules Using One-Parameter 1 s Slater-Type Orbitals Wave Function NSTL国家科技图书文献中心

Riyanto, Fiqri Adity... |  Jaelani, Achmad... -  《International Journal of Quantum Chemistry》 - 2024,124(22) - n/a~n/a - 共10页

摘要: analytically solved using one-parameter Slater-type orbitals | The Schr & ouml;dinger equation for simple |  homonuclear and heteronuclear diatomic molecules is |  (STOs) to approximate the electronic wave function |  within a molecular orbital (MO)-like approach. The
关键词: diatomic molecules |  Hartree–Fock |  molecular orbital |  Schrödinger equation |  Slater type orbitals |  Hartree-Fock |  Schr & ouml;dinger equation

4. On the geometry dependence of the nuclear magnetic resonance chemical shift of mercury in thiolate complexes: A relativistic density functional theory study NSTL国家科技图书文献中心

Wu, Haide |  Hemmingsen, Lars... -  《Magnetic Resonance in Chemistry: MRC》 - 2024,62(9) - 648~669 - 共22页

摘要: Dyall's Gaussian-type (GTO) or Slater-type orbitals | Thiolate containing mercury(II) complexes of |  the general formula [Hg(SR)n$$ {}_n $$]2-n$$ {}{2 | -n} $$ have been of great interest since the |  toxicity of mercury was recognized. 199Hg nuclear
关键词: chemical shifts |  DFT |  four-component relativistic |  mercury thiolates |  NMR |  ZORA |  SLATER-TYPE ORBITALS |  GENERALIZED GRADIENT APPROXIMATION |  ORDER REGULAR APPROXIMATION |  SPIN COUPLING-CONSTANTS...

5. A Bi-directional method for evaluating integrals involving higher transcendental functions. HyperRAF: A Julia package for new hyper-radial functions NSTL国家科技图书文献中心

Bagci, A. |  Aucar, Gustavo A. -  《Computer physics communications》 - 2024,295 - ARTN 108990~ - 共12页

摘要:-type orbitals with non-integer principal quantum | The electron repulsion integrals over Slater |  numbers are investigated. These integrals are useful in |  both non-relativistic and relativistic calculations |  of many-electron systems. They involve hyper
关键词: Bi-directional method |  Hyper-radial functions |  Non-integerSlater-type orbitals |  Laplace expansion |  Coulomb potential |  PRINCIPAL QUANTUM NUMBERS |  COMPUTING ANGULAR INTEGRALS |  BASIS-SETS |  PROCESSING UNITS |  GENERAL PROGRAM...

6. Modified saddle-point method applied to high-order above-threshold ionization and high-order harmonic generation: Slater-type versus asymptotic ground-state wave function NSTL国家科技图书文献中心

Jasarevic, A. S. |  Hasovic, E.... -  《Physical Review, A》 - 2024,109(4 Pt.B) - ARTN 043114~ - 共13页

摘要:) processes. When we use the Slater-type orbitals to |  Slater-type orbitals. | We present a modified saddle-point method and |  apply it to the high-order above-threshold ionization |  (HATI) and high-order harmonic generation (HHG
关键词: LASER |  ATOMS |  ELECTRONS |  ANIONS

7. Discontinuities of Kinetic Energy Densities within Finite and Complete Basis Sets NSTL国家科技图书文献中心

Moore, Conrad C. |  Staroverov, Viktor N... -  《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 - 2024,128(29) - 6019~6025 - 共7页

摘要: terms of Slater-type orbitals all have discontinuities | Although electron densities are always |  continuous, other ingredients of density-functional |  approximations can be sharply discontinuous at isolated points | . In particular, the positive-definite, Weizsacker
关键词: CUSP CONDITIONS |  ORBITALS |  SINGULARITIES |  PAULI |  TERMS

8. Microwave transitions in atomic sodium: Radiometry and polarimetry using the sodium layer NSTL国家科技图书文献中心

Pawlak, Mariusz |  Schoen, Eve L.... -  《Physical Review, A》 - 2024,109(2 Pt.B) - ARTN 022810~ - 共11页

摘要: optimized Slater-type orbitals, resulting in highly | We calculate, via variational techniques | , single- and two-photon Rydberg microwave transitions | , as well as scalar and tensor polarizabilities of |  the sodium atom using the parametric one-electron
关键词: PRECISE PHOTOMETRIC RATIO |  HIGH RYDBERG STATES |  LASER EXCITATION |  FINE-STRUCTURE |  POLARIZABILITIES |  PROBABILITIES |  SPECTROSCOPY |  SUBWAVELENGTH |  HYDROGEN

9. Quantum information-theoretical analysis on the two-photon transitions in hydrogen isoelectronic ions under plasma confinement NSTL国家科技图书文献中心

Mondal, S. |  Chaudhuri, S. K.... -  《The European physical journal, D. Atomic, molecular, and optical physics》 - 2024,78(5) - ARTN 61~ - 共21页

摘要:-type orbitals, the coefficients of which are |  is essentially a linear combination of the Slater | Quantum information-theoretical measure in |  terms of Shannon and Fisher entropy in conjugate |  position and momentum spaces provides important
关键词: ATOMIC CORRELATION-ENERGY |  SHANNON-INFORMATION |  METASTABLE STATE |  MANY-ELECTRON |  DECAY-RATES |  ENTROPY |  ENTANGLEMENT |  IONIZATION |  FISHER

10. Quantum chemical "Aufbau" principles: how to estimate the shape of highly flexible (bio-)polymers? A recursively extendable "chemion picture" of Euler-Hckel-type NSTL国家科技图书文献中心

Koch, Wolfhard H. G. -  《Journal of molecular modeling》 - 2024,30(2) - ARTN 47~ - 共20页

摘要:-type orbitals (STO), and "Numerical Recipes" for |  indispensable: "SMILES" for integral evaluations over Slater | An outline is given of how to split the n | -dimensional space of torsion angles occurring in flexible |  (bio-)polymers (like alkanes, nucleic acids, or
关键词: Irreducible Euler-Huckel vertex orbitals |  Proportional nuclear charges |  Chemionic separations |  Vertex condensations |  GROUND-STATE |  CHEMISTRY |  ATOMS
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