Multiple d‐type basis functions for molecules containing second row atoms
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.449647
Reference22 articles.
1. Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HCl
2. Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations
3. Theoretical Study of SO2 Molecular Properties
4. PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom
5. Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets
Cited by 125 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献
1. Long-range Corrected Density Functional Theory Including a Two-Gaussian Hartree−Fock Operator for High Accuracy Core-excitation Energy Calculations of Both the Second- and Third-Row Atoms (LC2gau-core-BOP);Journal of Chemical Theory and Computation;2024-08-06
2. Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS;Dalton Transactions;2015
3. Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study;Phys. Chem. Chem. Phys.;2014-10-17
4. NLO-X (X = I-III): New Gaussian basis sets for prediction of linear and nonlinear electric properties;International Journal of Quantum Chemistry;2014-04-17
5. Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies;Computational and Theoretical Chemistry;2014-04
1.学者识别学者识别
2.学术分析学术分析
3.人才评估人才评估
"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370
www.globalauthorid.com
TOP
Copyright © 2019-2024 北京同舟云网络信息技术有限公司 京公网安备11010802033243号 京ICP备18003416号-3