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Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf)
SYS 0204935 LBL 03170^^^^^2200253^^^450 005 20250214102403.4 014 $a 000340713700036 $2 CCC 014 $a 000340713700036 $2 WOS CC. SCIE 014 $a 25134578 $2 MEDLINE 014 $a 25134578 $2 PubMed 014 $a 2-s2.0-84906214107 $2 SCOPUS 017 70
$a 10.1063/1.4891473 $2 DOI 100 $a 20140909d2014 m y slo 03 ba 101 0-
$a eng 102 $a US 200 1-
$a Theoretical predictions of properties and volatility of chlorides and oxychlorides of group-4 elements. I. Electronic structures and properties of MCl4 and MOCl2 (M = Ti, Zr, Hf, and Rf) $d Teoretické predpovede vlastností a prchavosti chloridov a oxychloridov z prvkov 4.skupiny I. Elektrónové štruktúry a vlastnosti MCl4 a MOCl4 (M = Ti, Zr, Hf, and Rf) $f V. Pershina, A. Borschevsky, M. Iliaš $z slo 330 0-
$a Relativistic, infinite order exact two-component, density functional theory electronic structure calculations were performed for MCl4 and MOCl2 of group-4 elements Ti, Zr, Hf, and element 104, Rf, with the aim to predict their behaviour in gas-phase chromatography experiments. RfCl4 and RfOCl2 were shown to be less stable than their lighter homologs in the group, tetrachlorides and oxychlorides of Zr and Hf, respectively. The oxychlorides turned out to be stable as a bent structure, though the stabilization energy with respect to the flat one (C 2v) is very small. The trend in the formation of the tetrachlorides from the oxychlorides in group 4 is shown to be Zr < Hf < Rf, while the one in the formation of the oxychlorides from the chlorides is opposite. All the calculated properties are used to estimate adsorption energy of these species on various surfaces in order to interpret results of gas-phase chromatography experiments, as is shown in Paper II 463 -1
$1 001 umb_un_cat*0297509 $1 011 $a 0021-9606 $1 011 $a 1089-7690 $1 200 1 $a The Journal of Chemical Physics $v Vol. 141, no. 6 (2014), pp. 064314-064314 [1-8] $1 210 $a New York $c American Institute of Physics $d 2014 606 0-
$3 umb_un_auth*0235036 $a relativistické výpočty 606 0-
$3 umb_un_auth*0235037 $a metóda funkcionálu hustoty 606 0-
$3 umb_un_auth*0206481 $a correlated relativistic calculations 606 0-
$3 umb_un_auth*0235038 $a density functional method 615 $n 52 $a Chémia 675 $a 52 700 -1
$3 umb_un_auth*0235039 $a Pershina $b Valeria $4 070 $9 30 701 -1
$3 umb_un_auth*0206496 $a Borschevsky $b Anastasia $4 070 $9 30 701 -1
$3 umb_un_auth*0173565 $a Iliaš $b Miroslav $p UMBFP08 $4 070 $9 40 $f 1975- $T Katedra chémie 801 $a SK $b BB301 $g AACR2 $9 unimarc sk T85 $x existuji fulltexy
Number of the records: 1