Published 1999
| Version v1
Journal article
Quantum-chemical ab initio investigation of phosphorus trihalides and their donor-acceptor complexes MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I)
- 1. Tsentr Vychislitel'noj Kvantovoj Khimii Univ. Dzhordzhii (United States)
- 2. S.-Peterburgskij Gosuniversitet (Russian Federation)
Description
Structural, thermodynamic and spectral characteristics of phosphorus trihalides and their adducts MX3PX3 (M = Al, Ga, In; X = F, Cl, Br, I) are obtained with use of self-consistent field method and density functional B3LYP together with effective potentials. Calculated vibration frequencies of phosphorus trihalides agree with literature data very well
Abstract (Russian)
Методами самосогласованного поля SCF и функционала плотности B3LYP в сочетании с методом эффективных остовных потенциалов получены структурные, термодинамические и спектральные характеристики тригалогенидов фосфора и их аддуктов МХ3РХ3 (М = Al, Ga, In; X = F, Cl, Br, I). Рассчитанные частоты колебаний тригалогенидов фосфора хорошо согласуются с литературнымиAdditional details
Additional titles
- Original title (Russian)
- Квантово-химическое аб инитио исследование тригалогенидов фосфора и их донорно-акцепторных комплексов MX
Publishing Information
- Journal Title
- Zhurnal Obshchej Khimii
- Journal Volume
- 69
- Journal Issue
- 4
- Journal Page Range
- p. 565-571
- ISSN
- 0044-460X
- CODEN
- ZOKHA4
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 31015680
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- ADDUCTS; CHEMICAL BONDS; DIPOLE MOMENTS; DISSOCIATION HEAT; ELECTRIC CHARGES; ENTROPY; GALLIUM HALIDES; INDIUM IODIDES; INFRARED SPECTRA; LCAO METHOD; MOLECULAR STRUCTURE; PHOSPHORUS IODIDES; SELF-CONSISTENT FIELD; VIBRATIONAL STATES
- Descriptors DEC
- CALCULATION METHODS; ENERGY LEVELS; ENTHALPY; EXCITED STATES; GALLIUM COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; INDIUM COMPOUNDS; IODIDES; IODINE COMPOUNDS; PHOSPHORUS COMPOUNDS; PHYSICAL PROPERTIES; REACTION HEAT; SPECTRA; THERMODYNAMIC PROPERTIES
Optional Information
- Notes
- 27 refs., 4 tabs., 3 figs.