Magnetic properties of polyatomic molecules. III. Magnetic shielding constants of heavy nuclei in (H2O)-O-17, (NH3)-N-14, (CH4)-C-13 and (CH3F)-C-13

被引：35

作者：

Arrighini, G. P. ^{[1
]}

Maestro, M. ^{[1
]}

Moccia, R. ^{[1
]}

机构：

[1] Univ Pisa, Ist Chim Fis, I-56100 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 7卷 / 03期

关键词：

D O I：

10.1016/0009-2614(70)80180-4

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：

The nuclear magnetic shielding tensor components for O-17 in (H2O)-O-17. N-14 in (NH3)-N-14 and C-13 in both (CH4)-C-13 and (CH3F)-C-13 have been evaluated by coupled HF perturbation theory. All quantities needed to calculate the tensor components for any gauge arc also reported. The gauge-invariance of the computed quantities is not uniformly good for the various examples investigated.

引用

收藏

页码：351 / 353

页数：3

相关论文

共 16 条

[1] SCF MOS AND MOLECULAR PROPERTIES OF METHYL FLUORIDE [J].

ARRIGHIN.GP ;

GUIDOTTI, C ;

MAESTRO, M ;

MOCCIA, R ;

SALVETTI, O .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (02) :480-&

[2] MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .2. PROTON MAGNETIC SHIELDING CONSTANTS IN H2O, NH3, CH4, AND CH3F [J].

ARRIGHINI, GP ;

MAESTRO, M ;

MOCCIA, R .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (12) :6411-+

[3] MAGNETIC PROPERTIES OF POLYATOMIC MOLECULES .I. MAGNETIC SUSCEPTIBILITY OF H2O,NH3, CH4, H2O2 [J].

ARRIGHINI, GP ;

MAESTRO, M ;

MOCCIA, R .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (02) :882-+

[4] SCF-MOS AND MOLECULAR PROPERTIES OF METHANE [J].

ARRIGHINI, GP ;

GUIDOTTI, C ;

MAESTRO, M ;

MOCCIA, R ;

SALVETTI, O .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) :2224-+

[5]

EMSLEY JW, 1966, HIGH RESOLUTION NUCL, V2

[6] HYPERFINE STRUCTURE IN THE INVERSION SPECTRUM OF N14H3 BY A NEW HIGH-RESOLUTION MICROWAVE SPECTROMETER [J].

GORDON, JP .

PHYSICAL REVIEW, 1955, 99 (04) :1253-1263

[7] MOLECULAR G VALUES, MAGNETIC SUSCEPTIBILITIES, MOLECULAR QUADRUPOLE MOMENT, AND SPIN-ROTATION INTERACTION IN 15NH3 [J].

KUKOLICH, SG ;

FLYGARE, WH .

MOLECULAR PHYSICS, 1969, 17 (02) :127-&

[8] APPROXIMATIONS TO HARTREE-FOCK PERTURBATION THEORY [J].

LANGHOFF, PW ;

KARPLUS, M ;

HURST, RP .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (02) :505-&

[9] Upper bounds for the calculation of second order HF energies [J].

Moccia, R. .

CHEMICAL PHYSICS LETTERS, 1970, 5 (05) :265-268

[10] MAGNETIC PROPERTIES OF LI2 MOLECULE [J].

STEVENS, RM ;

LIPSCOMB, WN .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (12) :4302-&