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Very accurate quantum mechanical non-relativistic spectra calculations of small atoms & molecules employing all-particle explicitly correlated Gaussian basis functions

机译：使用全粒子显式相关的高斯基函数对小原子和分子进行非常精确的量子力学非相对论谱计算

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作者
Sharkey, Keeper L.;
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作者单位

The University of Arizona;

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授予单位 The University of Arizona;
学科
学位 Ph.D.
年度 2015
页码 387 p.
总页数 387
原文格式 PDF
正文语种 eng
中图分类
关键词
入库时间 2022-08-17 11:57:23

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专利

1. An algorithm for non-Born-Oppenheimer quantum mechanical variational calculations of N = 1 rotationally excited states of diatomic molecules using all-particle explicitly correlated Gaussian functions [J] . Sharkey K.L., Kirnosov N., Adamowicz L. The Journal of Chemical Physics . 2013,第16期

机译：使用全粒子显式相关高斯函数对N = 1双原子分子的旋转激发态进行非Born-Oppenheimer量子力学变分计算的算法
2. Computer program ATOM-MOL-nonBO for performing calculations of ground and excited states of atoms and molecules without assuming the Born-Oppenheimer approximation using all-particle complex explicitly correlated Gaussian functions [J] . Bubin Sergiy, Adamowicz Ludwik The Journal of Chemical Physics . 2020,第20期

机译：计算机程序原子 - Mol-Nonbo用于在不假设使用全粒子复合物明确相关的高斯函数的出生 - 对立的对立大使近似的原子和分子的计算的计算
3. An algorithm for nonrelativistic quantum-mechanical finite-nuclear-mass variational calculations of nitrogen atom in L = 0, M = 0 states using all-electrons explicitly correlated Gaussian basis functions [J] . Keeper L. Sharkey, Ludwik Adamowicz The Journal of Chemical Physics . 2014,第17期

机译：使用全电子显式相关高斯基函数的L = 0，M = 0状态下氮原子的非相对论量子力学有限核质量变分计算算法
4. Correlated-k: based fast, accurate bandpass radiance and transmittance calculations for hyperspectral and multispectral scenes [C] . Prabhat Acharya, Alexer Berk, Raphael Panfili, Image and Signal Processing for Remote Sensing XIII; Proceedings of SPIE-The International Society for Optical Engineering; vol.6748 . 2007

机译：Correlated-k：针对高光谱和多光谱场景的基于快速，准确的带通辐射度和透射率计算
5. Explicitly correlated Gaussian basis functions: Derivation and implementation of matrix elements and gradient formulas using matrix differential calculus [D] . Kinghorn, Donald Bruce 1995

机译：显式相关的高斯基函数：使用矩阵微积分求矩阵元素和梯度公式的实现
6. An intertwined method for making low-rank sum-of-product basis functions that makes it possible to compute vibrational spectra of molecules with more than 10 atoms [O] . Phillip S. Thomas, Tucker Carrington Jr. -1

机译：一种用于生成低秩乘积和基函数的方法可以计算具有10个以上原子的分子的振动光谱
7. Very Accurate Quantum Mechanical Non-Relativistic Spectra Calculations of Small Atoms Molecules Employing All-Particle Explicitly Correlated Gaussian Basis Functions [O] . Sharkey Keeper Layne 2015

机译：利用全粒子显式相关高斯基函数的小原子和分子的非常精确的量子力学非相对论谱计算
8. EVEN-TEMPERED GAUSSIAN ATOMIC ORBITAL BASES IN QUANTUM CHEMISTRY:AB INITIO CALCULATIONS ON ATOMS HYDROGEN THROUGH KRYPTON AND ON MOLECULES CONTAINING CARBON, HYDROGEN AND OXYGEN [R] . R. D. Bardo 1973

机译：量子化学中的高速高斯原子轨道基础：通过KRYpTON和含有碳，氢和氧的分子对原子氢的初步计算

Very accurate quantum mechanical non-relativistic spectra calculations of small atoms & molecules employing all-particle explicitly correlated Gaussian basis functions

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