1 resultado para orbital perturbations
em Duke University
Filtro por publicador
- Aberdeen University (2)
- Aberystwyth University Repository - Reino Unido (1)
- AMS Tesi di Dottorato - Alm@DL - Università di Bologna (2)
- Applied Math and Science Education Repository - Washington - USA (1)
- Aquatic Commons (17)
- ArchiMeD - Elektronische Publikationen der Universität Mainz - Alemanha (1)
- Archivo Digital para la Docencia y la Investigación - Repositorio Institucional de la Universidad del País Vasco (9)
- Aston University Research Archive (6)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (15)
- Biblioteca Digital da Produção Intelectual da Universidade de São Paulo (BDPI/USP) (15)
- Biblioteca Digital de Teses e Dissertações Eletrônicas da UERJ (9)
- Bioline International (1)
- BORIS: Bern Open Repository and Information System - Berna - Suiça (39)
- Brock University, Canada (1)
- Bulgarian Digital Mathematics Library at IMI-BAS (6)
- CaltechTHESIS (56)
- Cambridge University Engineering Department Publications Database (66)
- CentAUR: Central Archive University of Reading - UK (37)
- Chinese Academy of Sciences Institutional Repositories Grid Portal (88)
- Cochin University of Science & Technology (CUSAT), India (2)
- Coffee Science - Universidade Federal de Lavras (1)
- Deakin Research Online - Australia (8)
- DI-fusion - The institutional repository of Université Libre de Bruxelles (1)
- Digital Commons - Michigan Tech (1)
- DigitalCommons@The Texas Medical Center (3)
- Diposit Digital de la UB - Universidade de Barcelona (1)
- DRUM (Digital Repository at the University of Maryland) (2)
- Duke University (1)
- Earth Simulator Research Results Repository (1)
- eResearch Archive - Queensland Department of Agriculture; Fisheries and Forestry (2)
- FUNDAJ - Fundação Joaquim Nabuco (2)
- Glasgow Theses Service (1)
- Helda - Digital Repository of University of Helsinki (23)
- Illinois Digital Environment for Access to Learning and Scholarship Repository (1)
- Indian Institute of Science - Bangalore - Índia (273)
- Infoteca EMBRAPA (3)
- Livre Saber - Repositório Digital de Materiais Didáticos - SEaD-UFSCar (1)
- Lume - Repositório Digital da Universidade Federal do Rio Grande do Sul (3)
- Ministerio de Cultura, Spain (1)
- National Center for Biotechnology Information - NCBI (3)
- Plymouth Marine Science Electronic Archive (PlyMSEA) (1)
- Publishing Network for Geoscientific & Environmental Data (18)
- QSpace: Queen's University - Canada (1)
- QUB Research Portal - Research Directory and Institutional Repository for Queen's University Belfast (18)
- Queensland University of Technology - ePrints Archive (75)
- Repositório Científico do Instituto Politécnico de Lisboa - Portugal (1)
- Repositório Institucional da Universidade de Aveiro - Portugal (3)
- Repositorio Institucional de la Universidad de Málaga (2)
- Repositório Institucional UNESP - Universidade Estadual Paulista "Julio de Mesquita Filho" (94)
- Savoirs UdeS : plateforme de diffusion de la production intellectuelle de l’Université de Sherbrooke - Canada (2)
- Universidad de Alicante (10)
- Universidad Politécnica de Madrid (12)
- Universidade Complutense de Madrid (2)
- Universidade Federal do Pará (1)
- Universidade Federal do Rio Grande do Norte (UFRN) (1)
- Universitat de Girona, Spain (3)
- Université de Lausanne, Switzerland (2)
- Université de Montréal, Canada (6)
- Université Laval Mémoires et thèses électroniques (1)
- University of Michigan (12)
- University of Queensland eSpace - Australia (12)
- Worcester Research and Publications - Worcester Research and Publications - UK (1)
Resumo:
It is known that the exact density functional must give ground-state energies that are piecewise linear as a function of electron number. In this work we prove that this is also true for the lowest-energy excited states of different spin or spatial symmetry. This has three important consequences for chemical applications: the ground state of a molecule must correspond to the state with the maximum highest-occupied-molecular-orbital energy, minimum lowest-unoccupied-molecular-orbital energy, and maximum chemical hardness. The beryllium, carbon, and vanadium atoms, as well as the CH(2) and C(3)H(3) molecules are considered as illustrative examples. Our result also directly and rigorously connects the ionization potential and electron affinity to the stability of spin states.