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LOCALLY DENSE BASIS-SETS FOR CHEMICAL-SHIFT CALCULATIONS
被引:242
作者
:
CHESNUT, DB
论文数:
0
引用数:
0
h-index:
0
CHESNUT, DB
MOORE, KD
论文数:
0
引用数:
0
h-index:
0
MOORE, KD
机构
:
来源
:
JOURNAL OF COMPUTATIONAL CHEMISTRY
|
1989年
/ 10卷
/ 05期
关键词
:
D O I
:
10.1002/jcc.540100507
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:648 / 659
页数:12
相关论文
共 49 条
[31]
NEGBEN JW, 1966, J MOL SPECTROSC, V20, P72
[32]
ONE-ELECTRON PROPERTIES OF NEAR-HARTREE-FOCK WAVEFUNCTIONS .2. HCHO CO
[J].
NEUMANN, DB
论文数:
0
引用数:
0
h-index:
0
NEUMANN, DB
;
MOSKOWITZ, JW
论文数:
0
引用数:
0
h-index:
0
MOSKOWITZ, JW
.
JOURNAL OF CHEMICAL PHYSICS,
1969,
50
(05)
:2216
-+
[33]
PROTON-ENHANCED NUCLEAR INDUCTION SPECTROSCOPY C-13 CHEMICAL SHIELDING ANISOTROPY IN SOME ORGANIC SOLIDS
[J].
PINES, A
论文数:
0
引用数:
0
h-index:
0
PINES, A
;
WAUGH, JS
论文数:
0
引用数:
0
h-index:
0
WAUGH, JS
;
GIBBY, MG
论文数:
0
引用数:
0
h-index:
0
GIBBY, MG
.
CHEMICAL PHYSICS LETTERS,
1972,
15
(03)
:373
-&
[34]
THEORY OF MAGNETIC-SUSCEPTIBILITIES AND NMR CHEMICAL-SHIFTS IN TERMS OF LOCALIZED QUANTITIES .4. SOME SMALL MOLECULES WITH MULTIPLE BONDS (N2, HCN, CO, C2H2, CO2, N2O, O3, FNO)
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
SCHINDLER, M
;
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
KUTZELNIGG, W
.
MOLECULAR PHYSICS,
1983,
48
(04)
:781
-798
[35]
MAGNETIC-PROPERTIES IN TERMS OF LOCALIZED QUANTITIES .7. APPLICATION TO NITROGEN NMR SHIFTS
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
SCHINDLER, M
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1987,
109
(20)
:5950
-5955
[36]
THEORY OF MAGNETIC-SUSCEPTIBILITIES AND NMR CHEMICAL-SHIFTS IN TERMS OF LOCALIZED QUANTITIES .2. APPLICATION TO SOME SIMPLE MOLECULES
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
SCHINDLER, M
;
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
KUTZELNIGG, W
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(04)
:1919
-1933
[37]
THEORY OF MAGNETIC-SUSCEPTIBILITIES AND NMR CHEMICAL-SHIFTS IN TERMS OF LOCALIZED QUANTITIES .3. APPLICATION TO HYDROCARBONS AND OTHER ORGANIC-MOLECULES
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
机构:
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
SCHINDLER, M
;
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
机构:
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
KUTZELNIGG, W
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1983,
105
(05)
:1360
-1370
[38]
ADDITIONAL STUDIES CONCERNING EXISTENCE OF O3F2
[J].
SOLOMON, IJ
论文数:
0
引用数:
0
h-index:
0
SOLOMON, IJ
;
KEITH, JN
论文数:
0
引用数:
0
h-index:
0
KEITH, JN
;
KACMAREK, AJ
论文数:
0
引用数:
0
h-index:
0
KACMAREK, AJ
;
RANEY, JK
论文数:
0
引用数:
0
h-index:
0
RANEY, JK
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1968,
90
(20)
:5408
-&
[39]
COUPLED HARTREE-FOCK CALCULATIONS OF P-31 NMR SHIELDINGS IN PHOSPHORUS FLUORIDES AND PO4(3)-
[J].
TOSSELL, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
TOSSELL, JA
;
LAZZERETTI, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
LAZZERETTI, P
.
JOURNAL OF CHEMICAL PHYSICS,
1987,
86
(07)
:4066
-4069
[40]
ABINITIO COUPLED HARTREE-FOCK CALCULATION OF THE SI-29 NMR SHIELDING CONSTANTS IN SIH4, SI2H6, SI2H4 AND H2SIO
[J].
TOSSELL, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
TOSSELL, JA
;
LAZZERETTI, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
LAZZERETTI, P
.
CHEMICAL PHYSICS LETTERS,
1986,
128
(04)
:420
-424
←
1
2
3
4
5
→
共 49 条
[31]
NEGBEN JW, 1966, J MOL SPECTROSC, V20, P72
[32]
ONE-ELECTRON PROPERTIES OF NEAR-HARTREE-FOCK WAVEFUNCTIONS .2. HCHO CO
[J].
NEUMANN, DB
论文数:
0
引用数:
0
h-index:
0
NEUMANN, DB
;
MOSKOWITZ, JW
论文数:
0
引用数:
0
h-index:
0
MOSKOWITZ, JW
.
JOURNAL OF CHEMICAL PHYSICS,
1969,
50
(05)
:2216
-+
[33]
PROTON-ENHANCED NUCLEAR INDUCTION SPECTROSCOPY C-13 CHEMICAL SHIELDING ANISOTROPY IN SOME ORGANIC SOLIDS
[J].
PINES, A
论文数:
0
引用数:
0
h-index:
0
PINES, A
;
WAUGH, JS
论文数:
0
引用数:
0
h-index:
0
WAUGH, JS
;
GIBBY, MG
论文数:
0
引用数:
0
h-index:
0
GIBBY, MG
.
CHEMICAL PHYSICS LETTERS,
1972,
15
(03)
:373
-&
[34]
THEORY OF MAGNETIC-SUSCEPTIBILITIES AND NMR CHEMICAL-SHIFTS IN TERMS OF LOCALIZED QUANTITIES .4. SOME SMALL MOLECULES WITH MULTIPLE BONDS (N2, HCN, CO, C2H2, CO2, N2O, O3, FNO)
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
SCHINDLER, M
;
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
KUTZELNIGG, W
.
MOLECULAR PHYSICS,
1983,
48
(04)
:781
-798
[35]
MAGNETIC-PROPERTIES IN TERMS OF LOCALIZED QUANTITIES .7. APPLICATION TO NITROGEN NMR SHIFTS
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
SCHINDLER, M
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1987,
109
(20)
:5950
-5955
[36]
THEORY OF MAGNETIC-SUSCEPTIBILITIES AND NMR CHEMICAL-SHIFTS IN TERMS OF LOCALIZED QUANTITIES .2. APPLICATION TO SOME SIMPLE MOLECULES
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
SCHINDLER, M
;
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
KUTZELNIGG, W
.
JOURNAL OF CHEMICAL PHYSICS,
1982,
76
(04)
:1919
-1933
[37]
THEORY OF MAGNETIC-SUSCEPTIBILITIES AND NMR CHEMICAL-SHIFTS IN TERMS OF LOCALIZED QUANTITIES .3. APPLICATION TO HYDROCARBONS AND OTHER ORGANIC-MOLECULES
[J].
SCHINDLER, M
论文数:
0
引用数:
0
h-index:
0
机构:
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
SCHINDLER, M
;
KUTZELNIGG, W
论文数:
0
引用数:
0
h-index:
0
机构:
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
RUHR UNIV BOCHUM, LEHRSTUHL THEORET CHEM, D-4630 BOCHUM, GERMANY
KUTZELNIGG, W
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1983,
105
(05)
:1360
-1370
[38]
ADDITIONAL STUDIES CONCERNING EXISTENCE OF O3F2
[J].
SOLOMON, IJ
论文数:
0
引用数:
0
h-index:
0
SOLOMON, IJ
;
KEITH, JN
论文数:
0
引用数:
0
h-index:
0
KEITH, JN
;
KACMAREK, AJ
论文数:
0
引用数:
0
h-index:
0
KACMAREK, AJ
;
RANEY, JK
论文数:
0
引用数:
0
h-index:
0
RANEY, JK
.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,
1968,
90
(20)
:5408
-&
[39]
COUPLED HARTREE-FOCK CALCULATIONS OF P-31 NMR SHIELDINGS IN PHOSPHORUS FLUORIDES AND PO4(3)-
[J].
TOSSELL, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
TOSSELL, JA
;
LAZZERETTI, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
LAZZERETTI, P
.
JOURNAL OF CHEMICAL PHYSICS,
1987,
86
(07)
:4066
-4069
[40]
ABINITIO COUPLED HARTREE-FOCK CALCULATION OF THE SI-29 NMR SHIELDING CONSTANTS IN SIH4, SI2H6, SI2H4 AND H2SIO
[J].
TOSSELL, JA
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
TOSSELL, JA
;
LAZZERETTI, P
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
UNIV MODENA,DEPARTIMENTO CHIM,I-41100 MODENA,ITALY
LAZZERETTI, P
.
CHEMICAL PHYSICS LETTERS,
1986,
128
(04)
:420
-424
←
1
2
3
4
5
→