Quadrupole interaction in the solid halogens-a new (not final) look

被引：4

作者：

Haas, H. ^{[1
,2
]}

机构：

[1] Inst Tecnol & Nucl, P-2685 Sacavem, Portugal

[2] CERN, EP SC, CH-1211 Geneva 23, Switzerland

来源：

HYPERFINE INTERACTIONS | 2010年 / 197卷 / 1-3期

关键词：

Quadrupole interaction; Density functional calculations; Solid halogens; MOLECULAR-IODINE; RESONANCE; ACCURATE; STATE;

D O I：

10.1007/s10751-010-0213-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The nuclear quadrupole interaction in the molecular solids Cl-2, Br-2 and I-2 is reanalyzed with the help of density functional calculations. Though the present formalism overestimates the intermolecular interaction responsible for the solid-gas frequency shift and the asymmetry parameter eta, a consistent picture is derived by appropriate corrections. The published experimental values of eta for Cl-2 and Br-2 are found to be in error.

引用

页码：17 / 22

页数：6

共 19 条

[1] ELECTRIC FIELD GRADIENT ASYMMETRY IN SOLID CHLORINE [J].

ADRIAN, FJ .

JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (05) :1258-&

[2] Nuclear quadrupole moment determination of 35Cl, 79Br, and 127I -: art. no. 125101 [J].

Alonso, RE ;

Svane, A ;

Rodríguez, CO ;

Christensen, NE .

PHYSICAL REVIEW B, 2004, 69 (12)

[3] Understanding of nuclear quadrupole interactions of 35Cl, 79Br and 129I and binding energies of solid halogens at first-principles level [J].

Aryal, M. M. ;

Mishra, D. R. ;

Paudyal, D. D. ;

Byahut, S. ;

Maharjan, N. B. ;

Adhikari, N. P. ;

Scheicher, R. H. ;

Jeong, Junho ;

Badu, S. R. ;

Pink, R. H. ;

Chow, Lee ;

Das, T. P. .

HYPERFINE INTERACTIONS, 2007, 176 (1-3) :51-57

[4] INTERMOLECULAR BONDING IN SOLID HALOGENS [J].

BERSOHN, R .

JOURNAL OF CHEMICAL PHYSICS, 1962, 36 (12) :3445-&

[5] HYPERFINE-STRUCTURE MEASUREMENTS IN THE B3-PI-0+U-X1-SIGMA+-G ELECTRONIC-TRANSITION OF BR-2 [J].

BETTIN, N ;

KNOCKEL, H ;

TIEMANN, E .

CHEMICAL PHYSICS LETTERS, 1981, 80 (02) :386-388

[6]

BLAHA P, 1992, J MOL STRUC-THEOCHEM, V93, P355, DOI 10.1016/0166-1280(92)87086-F

[7]

Blaha P., 2001, CALCULATING CRYST PR, V60

[8] Quadrupole moments of the halogen nuclei [J].

Haas, H ;

Petrilli, HM .

PHYSICAL REVIEW B, 2000, 61 (20) :13588-13592

[9] Rotation dependence of electric quadrupole hyperfine interaction in the ground state of molecular iodine by high-resolution laser spectroscopy [J].

Hong, FL ;

Ye, J ;

Ma, LS ;

Picard, S ;

Bordé, CJ ;

Hall, JL .

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS, 2001, 18 (03) :379-387

[10] ZEEMAN SPLITTING OF NUCLEAR QUADRUPOLE RESONANCE LINE OF BROMINE [J].

KOJIMA, S ;

TSUKADA, K ;

SHIMAUCHI, A ;

HINAGA, Y .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1954, 9 (05) :795-801

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