A SYSTEMATIC STUDY OF THE ABINITIO DIAMAGNETIC SPIN-ORBITAL CONTRIBUTION TO CALCULATED SPIN-SPIN COUPLING-CONSTANTS

被引：26

作者：

SCUSERIA, GE ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY, DEPT CHEM, BERKELEY, CA 94720 USA

来源：

CHEMICAL PHYSICS | 1986年 / 107卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(86)85019-4

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：

引用

页码：417 / 427

页数：11

共 27 条

[1]

BRUGEL W, 1979, HDB NMR SPECTRAL PAR, V1

[2] LEGITIMATE CALCULATION OF 1ST-ORDER MOLECULAR-PROPERTIES IN THE CASE OF LIMITED CI FUNCTIONS - DIPOLE-MOMENTS [J].

DIERCKSEN, GHF ;

ROOS, BO ;

SADLEJ, AJ .

CHEMICAL PHYSICS, 1981, 59 (1-2) :29-39

[3] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[4] CONTRIBUTION OF MOLECULAR VIBRATIONS TO CALCULATED SPIN-SPIN COUPLING-CONSTANTS - COMPARISON OF DIFFERENT COMMONLY-USED METHODS [J].

FACELLI, JC ;

CONTRERAS, RH ;

SCUSERIA, GE ;

ENGELMANN, AR .

JOURNAL OF MOLECULAR STRUCTURE, 1979, 57 (DEC) :299-303

[5]

GALASSO V, 1983, J MOL STRUC-THEOCHEM, V10, P201, DOI 10.1016/0166-1280(83)80102-X

[6] CALCULATION OF THE DIAMAGNETIC SPIN-ORBIT CONTRIBUTION TO THE NUCLEAR-SPIN SPIN COUPLING TENSORS IN THE WATER MOLECULE [J].

GALASSO, V ;

LAZZERETTI, P ;

ROSSI, E ;

ZANASI, R .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) :1554-1556

[7] ABINITIO SOS-CI CALCULATIONS OF MAGNETIC-PROPERTIES OF THE 1ST-ROW AND 2ND-ROW HYDRIDES [J].

GALASSO, V .

THEORETICA CHIMICA ACTA, 1983, 63 (01) :35-41

[8] ABINITIO THEORETICAL-STUDY OF PHOTOELECTRON AND NMR PROPERTIES OF DIAZENE, PHOSPHAZENE, DIPHOSPHENE, AND DIARSENE [J].

GALASSO, V .

CHEMICAL PHYSICS, 1984, 83 (03) :407-413

[9] 2ND-ORDER POLARIZATION PROPAGATOR CALCULATIONS OF INDIRECT NUCLEAR-SPIN SPIN COUPLING TENSORS IN THE WATER MOLECULE [J].

GEERTSEN, J ;

ODDERSHEDE, J .

CHEMICAL PHYSICS, 1984, 90 (03) :301-311

[10] INVESTIGATION OF SELF-CONSISTENT FIELD PERTURBATION-THEORY APPLIED TO CALCULATION OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS [J].

GUEST, MF ;

SAUNDERS, VR ;

OVERILL, RE .

MOLECULAR PHYSICS, 1978, 35 (02) :427-443

← 1 2 3 →