Published March 1990 | Version v1
Journal article Metadata-only

Upper ionization potentials of anions calculated by the method Green functions

Creators

  • 1. AN SSSR, Moscow (USSR). Inst. Khimicheskoj Fiziki
  • 2. Irkutskij Gosudarstvennyj Univ., Irkutsk (USSR)

Description

Vertical ionization potentials (IP) of F-, BO2-, AlO2-, LiF2-, BeF3- and NO3- anions are calculated by nonempirical method of the Green functions (extended method 2ph-TD) using expanded bases. Comparison of the calculated values with the known experimental data shows that the method permits to evaluate IP of the anions with an error of ∼ 0.5 eV

Additional details

Additional titles

Original title (Russian)
Верхние потенциалы ионизации анионов, рассчитанные методом функций Грина
Augmented title (English)
Anions: BO_2"-, BeF_3"-, etc

Publishing Information

Journal Title
Zhurnal Neorganicheskoj Khimii
Journal Volume
35
Journal Issue
3
Series
Zh. Neorg. Khim.
Journal Page Range
711-714
ISSN
0044-457X
CODEN
ZNOKA

INIS

Country of Publication
Russian Federation
Country of Input or Organization
USSR
INIS RN
22002288
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
ACCURACY; ANIONS; BERYLLIUM COMPOUNDS; BORATES; FLUORIDES; GREEN FUNCTION; IONIZATION POTENTIAL; LCAO METHOD
Descriptors DEC
ALKALINE EARTH METAL COMPOUNDS; BORON COMPOUNDS; CHARGED PARTICLES; FLUORINE COMPOUNDS; FUNCTIONS; HALIDES; HALOGEN COMPOUNDS; IONS; OXYGEN COMPOUNDS