Anisotropy of the indirect nuclear spin-spin coupling constant. II. Treatment by the finite-perturbation method

被引：31

作者：

Nahatsuji, H. ^{[1
]}

Hirao, K. ^{[1
]}

Kato, A. ^{[1
]}

Yonezawa, T. ^{[1
]}

机构：

[1] Kyoto Univ, Fac Engn, Dept Hydrocarbon Chem, Kyoto 606, Japan

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 6卷 / 05期

关键词：

D O I：

10.1016/0009-2614(70)85216-2

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 finite perturbation method is applied to the calculation of the anisotropy of the indirect nuclear spin-spin coupling constants. For CH3F, all the elements of the calculated coupling tensors become larger than those reported in Paper I of this series. However. for the C-H coupling anisotropy. the calculated value is still too small to compare with the experimentally estimated value as large as 1890 Hz. It seems that the effects other than the electronic one is important.

引用

页码：541 / 544

页数：4

共 17 条

[1] Anisotropy of the indirect nuclear spin-spin coupling constant [J].

Barfield, Michael .

CHEMICAL PHYSICS LETTERS, 1970, 4 (08) :518-520

[2]

BLIZZARD AC, 1970, CHEM COMMUN, P87

[3] ELECTRIC-DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .2. ISOELECTRONIC 2-AND 4-ELECTRON SERIES [J].

COHEN, HD .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10P1) :3558-&

[4] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .3. ISOELECTRONIC 10-ELECTRON SERIES [J].

COHEN, HD .

JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (01) :10-&

[5] ELECTRIC DIPOLE POLARIZABILITY OF ATOMS BY HARTREE-FOCK METHOD .I. THEORY FOR CLOSED-SHELL SYSTEMS [J].

COHEN, HD ;

ROOTHAAN, CC .

JOURNAL OF CHEMICAL PHYSICS, 1965, 43 (10) :S034-+

[6] ANISOTROPIC NUCLEAR SPIN-SPIN COULPING IN METHYL FLUORIDE [J].

KRUGH, TR ;

BERNHEIM, RA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1969, 91 (09) :2385-&

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

LANGHOFF, PW ;

KARPLUS, M ;

HURST, RP .

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

[8] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY OF NUCLEAR SPIN COUPLING .1. DIRECTLY BONDED CARBON-HYDROGEN COUPLING CONSTANTS [J].

MACIEL, GE ;

MCIVER, JW ;

OSTLUND, NS ;

POPLE, JA .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1970, 92 (01) :1-&

[9]

MORISHIMA I, IN PRESS CHEM PHYS L

[10] ON UNRESTRICTED HARTREE-FOCK WAVEFUNCTION [J].

NAKATSUJI, H ;

KATO, H ;

YONEZAWA, T .

JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (08) :3175-+

← 1 2 →