Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase

被引：5
|
作者：
Osina, E. L. [1 ]
Kovtun, D. M. [1 ,2 ]
机构：
[1] Russian Acad Sci, Joint Inst High Temp, Moscow 125412, Russia
[2] Moscow MV Lomonosov State Univ, Dept Chem, Moscow 119991, Russia
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 92卷 / 05期
基金：
俄罗斯科学基金会;
关键词：
yttrium trifluoride; yttrium trifluoride dimer; thermodynamic properties; MP2; CCSD(T); relativistic pseudopotentials for d-elements YF3; Y2F6; INFRARED-SPECTRA; AB-INITIO; VIBRATIONAL-SPECTRA; MOLECULES; GEOMETRIES; SCF3; DIFLUORIDES; SCANDIUM; HALIDES; YF3;
D O I：
10.1134/S0036024418050242
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
New calculations of the functions for YF3 and Y2F6 in the gas phase using quantum-chemical calculations by MP2 and CCSD(T) methods are performed in connection with the ongoing work on obtaining reliable thermodynamic data of yttrium halides. The obtained values are entered in the database of the IVTANTERMO software complex. Equations approximating the temperature dependence of the reduced Gibbs energy in the T - 298.15-6000 K range of temperatures are presented.
引用
收藏
页码：836 / 839
页数：4
相关论文
共 50 条
  • [1] Thermodynamic Functions of Yttrium Trifluoride and Its Dimer in the Gas Phase
    E. L. Osina
    D. M. Kovtun
    Russian Journal of Physical Chemistry A, 2018, 92 : 836 - 839
  • [2] The thermodynamic functions of water dimer
    Glazunov, AI
    Sabirzyanov, AN
    ZHURNAL FIZICHESKOI KHIMII, 1998, 72 (12): : 2171 - 2175
  • [3] Spectroscopic determination of the thermodynamic functions of gas phase clusters
    Bradshaw, James A.
    Gordon, Sidney L.
    Whetten, Robert L.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2006, 231
  • [4] Chemical and thermodynamic properties of methyl chloride dimer radical cations in the gas phase
    de Visser, SP
    de Koning, LJ
    Nibbering, NMM
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (07) : 1517 - 1522
  • [5] Thermodynamic functions of nanocrystals and its application to the study of phase transformations
    Song, XY
    Gao, JP
    Zhang, JX
    ACTA PHYSICA SINICA, 2005, 54 (03) : 1313 - 1319
  • [6] GAS-PHASE THERMODYNAMIC FUNCTIONS OF CERTAIN COMPOUNDS WITH COMPLICATED STRUCTURES
    MASLOV, YP
    ANTONOV, AA
    MASLOV, PG
    RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY,USSR, 1971, 45 (03): : 403 - &
  • [7] STANDARD THERMODYNAMIC FUNCTIONS OF NITRIC-OXIDE DIMER
    PLEKHOTKIN, VF
    JOURNAL OF APPLIED CHEMISTRY OF THE USSR, 1982, 55 (11): : 2336 - 2337
  • [8] THERMODYNAMIC FUNCTIONS OF A DENSE GAS
    ZYKOV, NA
    SEVASTYA.RM
    HIGH TEMPERATURE, 1974, 12 (01) : 56 - 61
  • [9] Reactions of phosphorus trifluoride with anionic nucleophiles in the gas phase
    Smith, JD
    OHair, RAJ
    EUROPEAN MASS SPECTROMETRY, 1996, 2 (4-5): : 225 - 231
  • [10] Gas-phase silicon etching with bromine trifluoride
    Wang, XQ
    Yang, X
    Walsh, K
    Tai, YC
    TRANSDUCERS 97 - 1997 INTERNATIONAL CONFERENCE ON SOLID-STATE SENSORS AND ACTUATORS, DIGEST OF TECHNICAL PAPERS, VOLS 1 AND 2, 1997, : 1505 - 1508
12345