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Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects

机译：过渡金属配合物的非线性光学性能。基础集，有效的核心潜力和几何效应

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Thomas R. Cundari; Henry A. Kurtz; Tie Zhou;
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年度 1998
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1. Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects [J] . Thomas R. Cundari, Henry A. Kurtz, Tie Zhou The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第17a20期

机译：过渡金属配合物的非线性光学性质建模。基础集，有效核心势和几何效应
2. Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects [J] . Thomas R. Cundari, Henry A. Kurtz, Tie Zhou The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1998,第17期

机译：过渡金属配合物的非线性光学性质建模。基础集，有效核心势和几何效应
3. Assessment of the "6-31+G~(**) + LANL2DZ" Mixed Basis Set Coupled with DensityFunctional Theory Methods and the Effective Core Potential: Prediction of Heats ofFormation and Ionization Potentials for First-Row-Transition-Metal Complexes [J] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第36期

机译：结合密度泛函理论方法和有效核电势的“ 6-31 + G〜（**）+ LANL2DZ”混合基集的评估：初热-过渡-金属配合物的形成热和电离势的预测
4. Third-order optical nonlinearities of organometallics: influence of dendritic geometry on the nonlinear properties and electrochromic switching of nonlinear absorption [C] . Marek Samoc, Mark G. Humphrey, Marie P. Cifuentes, Society of Photo-Optical Instrumentation Engineers Conference on Linear and Nonlinear Optics of Organic Materials . 2001

机译：有机金属的三阶光学非线性：树突几何形状对非线性吸收非线性性能和电致变色的影响
5. Molecular orbital, generalized valence bond, and complete active space calculations on transition metal compounds with agostic hydrogen and bridging carbonyls: New basis sets, geometry of trichloromethyltitanium, and bonding of bis(cyclopentadienyldicarbonylchromium). [D] . Williamson, Rodney Lowell. 1989

机译：含氢和桥联羰基的过渡金属化合物的分子轨道，广义价键和完整的活性空间计算：新的基集，三氯甲基钛的几何形状和双（环戊二烯基二羰基铬）的键合。
6. Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz Jr -1

机译：在6-31 + G ** + LaNL2DZ混合基础加上密度泛函理论方法及有效核势集的评估：对第一行过渡金属配合物的生成热势和电离势预测
7. Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes [O] . Yue Yang, Michael N. Weaver, Kenneth M. Merz 2009

机译：评估“6-31 + G ** + LANL2DZ”的混合基础设置与密度泛函理论方法和有效核心电位：预测第一行过渡金属配合物的形成和电离电位热量
8. Electronic Structure and Reactions of Transition Metal Complexes Using Effective Core Potentials [R] . Hay, P. J., Rohlfing, C. M. 1985

机译：有效核电位过渡金属配合物的电子结构与反应

Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects

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