Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 (2025)
- Autor:
- Autor USP: HAIDUKE, ROBERTO LUIZ ANDRADE - IQSC
- Unidade: IQSC
- Subjects: MOLÉCULA; ESTRUTURA ELETRÔNICA; QUÍMICA
- Keywords: Four-component calculations; Superheavy elements; Spin-orbit coupling
- Agências de fomento:
- Language: Inglês
- Sustainable Development Goals (GDS):
04. Quality education
07. Affordable and clean energy
09. Industry, innovation and infrastructure
- Imprenta:
- Source:
- Título: Abstracts
- Conference titles: International Congress of Theoretical Chemists of Latin Expression Cartagena - Quitel
-
ABNT
HAIDUKE, Roberto Luiz Andrade. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2. 2025, Anais.. Cartagena: Instituto de Química de São Carlos, Universidade de São Paulo, 2025. Disponível em: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf. Acesso em: 27 dez. 2025. -
APA
Haiduke, R. L. A. (2025). Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2. In Abstracts. Cartagena: Instituto de Química de São Carlos, Universidade de São Paulo. Recuperado de https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf -
NLM
Haiduke RLA. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 [Internet]. Abstracts. 2025 ;[citado 2025 dez. 27 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf -
Vancouver
Haiduke RLA. Accurate relativistic electronic structure calculations of homonuclear diatomic molecules: Hg2, Cn2, and Fl2 [Internet]. Abstracts. 2025 ;[citado 2025 dez. 27 ] Available from: https://repositorio.usp.br/directbitstream/42ad9aa9-1a2b-4774-93d5-1373624f7f32/P22192.pdf - Study of electronic properties in HCnN (n=1,3,...,11) systems
- Cálculo e interpretação das intensidades fundamentais do espectrode infravermelho pelo modelo carga - fluxo de carga - fluxo de dipolo para o dímero da água
- Um estudo quimiométrico de propriedades do HBr obtidas através da quimica quântica
- Determinação do momento de quadrupolo nuclear do ouro
- QTAIM charge - charge flux - dipole flux interpretation of electronegativity and potential models of the fluorochloromethane mean dipole moment derivatives
- Comparative investigation of charges and atomic dipoles from the partition based on ehrenfest force fields: RPF-4Z
- An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation
- Constantes de velocidade da reação h + co ↔ hco calculadas no limite de alta pressão
- Accurate determination of the nuclear quadrupole moment of xenon from the molecular method
- Substituent effect analysis over covalent character and energy of C-H bonds
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