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ABINITIO CALCULATION OF SPIN-ORBIT INTERACTION IN POLYATOMIC-MOLECULES USING GAUSSIAN-TYPE WAVEFUNCTIONS
被引:7
作者
:
BREULET, J
论文数:
0
引用数:
0
h-index:
0
BREULET, J
机构
:
来源
:
JOURNAL OF COMPUTATIONAL CHEMISTRY
|
1981年
/ 2卷
/ 03期
关键词
:
D O I
:
10.1002/jcc.540020305
中图分类号
:
O6 [化学];
学科分类号
:
0703 ;
摘要
:
引用
收藏
页码:244 / 250
页数:7
相关论文
共 24 条
[1]
ABINITIO CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR GAUSSIAN LOBE AND GAUSSIAN-TYPE WAVE-FUNCTIONS
[J].
ABEGG, PW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ZURICH,PHYS CHEM INST,ZURICH,SWITZERLAND
UNIV ZURICH,PHYS CHEM INST,ZURICH,SWITZERLAND
ABEGG, PW
.
MOLECULAR PHYSICS,
1975,
30
(02)
:579
-596
[2]
MICROWAVE-SPECTRUM OF MOLECULAR-OXYGEN IN EXCITED VIBRATIONAL-STATE
[J].
AMANO, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,FAC SCI,DEPT CHEM,HONGO,TOKYO,JAPAN
AMANO, T
;
HIROTA, E
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,FAC SCI,DEPT CHEM,HONGO,TOKYO,JAPAN
HIROTA, E
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1974,
53
(03)
:346
-363
[3]
BINKLEY JS, 368 IND U QUANT CHEM
[4]
SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
DAVIDSON, ER
.
CHEMICAL PHYSICS LETTERS,
1973,
21
(03)
:565
-567
[5]
THE 0-0 AND 1-0 BANDS OF THE A(PI-3-I)-X(SIGMA-3-) SYSTEM OF NH
[J].
DIXON, RN
论文数:
0
引用数:
0
h-index:
0
DIXON, RN
.
CANADIAN JOURNAL OF PHYSICS,
1959,
37
(10)
:1171
-&
[6]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
[J].
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
HEHRE, WJ
;
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
STEWART, RF
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(06)
:2657
-+
[7]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
[J].
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(05)
:2257
-+
[8]
EVALUATION OF MOLECULAR SPIN-ORBIT INTEGRALS BY AA GAUSSIAN EXPANSION METHOD
[J].
ITO, H
论文数:
0
引用数:
0
h-index:
0
ITO, H
;
IHAYA, YJ
论文数:
0
引用数:
0
h-index:
0
IHAYA, YJ
.
MOLECULAR PHYSICS,
1972,
24
(05)
:1103
-&
[9]
AB-INITIO EVALUATION OF FINE-STRUCTURE OF OXYGEN MOLECULE
[J].
LANGHOFF, SR
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS,OH 43201
BATTELLE MEM INST,COLUMBUS,OH 43201
LANGHOFF, SR
.
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(05)
:1708
-1716
[10]
AB-INITIO EVALUATION OF FINE-STRUCTURE AND RADIATIVE LIFETIME OF 3A-2(N-]PI]) STATE OF FORMALDEHYDE
[J].
LANGHOFF, SR
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
LANGHOFF, SR
;
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
DAVIDSON, ER
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(11)
:4699
-4710
←
1
2
3
→
共 24 条
[1]
ABINITIO CALCULATION OF SPIN-ORBIT-COUPLING CONSTANTS FOR GAUSSIAN LOBE AND GAUSSIAN-TYPE WAVE-FUNCTIONS
[J].
ABEGG, PW
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV ZURICH,PHYS CHEM INST,ZURICH,SWITZERLAND
UNIV ZURICH,PHYS CHEM INST,ZURICH,SWITZERLAND
ABEGG, PW
.
MOLECULAR PHYSICS,
1975,
30
(02)
:579
-596
[2]
MICROWAVE-SPECTRUM OF MOLECULAR-OXYGEN IN EXCITED VIBRATIONAL-STATE
[J].
AMANO, T
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,FAC SCI,DEPT CHEM,HONGO,TOKYO,JAPAN
AMANO, T
;
HIROTA, E
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV TOKYO,FAC SCI,DEPT CHEM,HONGO,TOKYO,JAPAN
HIROTA, E
.
JOURNAL OF MOLECULAR SPECTROSCOPY,
1974,
53
(03)
:346
-363
[3]
BINKLEY JS, 368 IND U QUANT CHEM
[4]
SPIN-RESTRICTED OPEN-SHELL SELF-CONSISTENT-FIELD THEORY
[J].
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
UNIV WASHINGTON,CHEM DEPT,SEATTLE,WA 98195
DAVIDSON, ER
.
CHEMICAL PHYSICS LETTERS,
1973,
21
(03)
:565
-567
[5]
THE 0-0 AND 1-0 BANDS OF THE A(PI-3-I)-X(SIGMA-3-) SYSTEM OF NH
[J].
DIXON, RN
论文数:
0
引用数:
0
h-index:
0
DIXON, RN
.
CANADIAN JOURNAL OF PHYSICS,
1959,
37
(10)
:1171
-&
[6]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS
[J].
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
HEHRE, WJ
;
STEWART, RF
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
STEWART, RF
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
机构:
Department of Chemistry, Carnegie-Mellon University, Pittsburgh
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1969,
51
(06)
:2657
-+
[7]
SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .12. FURTHER EXTENSIONS OF GAUSSIAN-TYPE BASIS SETS FOR USE IN MOLECULAR-ORBITAL STUDIES OF ORGANIC-MOLECULES
[J].
HEHRE, WJ
论文数:
0
引用数:
0
h-index:
0
HEHRE, WJ
;
DITCHFIELD, R
论文数:
0
引用数:
0
h-index:
0
DITCHFIELD, R
;
POPLE, JA
论文数:
0
引用数:
0
h-index:
0
POPLE, JA
.
JOURNAL OF CHEMICAL PHYSICS,
1972,
56
(05)
:2257
-+
[8]
EVALUATION OF MOLECULAR SPIN-ORBIT INTEGRALS BY AA GAUSSIAN EXPANSION METHOD
[J].
ITO, H
论文数:
0
引用数:
0
h-index:
0
ITO, H
;
IHAYA, YJ
论文数:
0
引用数:
0
h-index:
0
IHAYA, YJ
.
MOLECULAR PHYSICS,
1972,
24
(05)
:1103
-&
[9]
AB-INITIO EVALUATION OF FINE-STRUCTURE OF OXYGEN MOLECULE
[J].
LANGHOFF, SR
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST,COLUMBUS,OH 43201
BATTELLE MEM INST,COLUMBUS,OH 43201
LANGHOFF, SR
.
JOURNAL OF CHEMICAL PHYSICS,
1974,
61
(05)
:1708
-1716
[10]
AB-INITIO EVALUATION OF FINE-STRUCTURE AND RADIATIVE LIFETIME OF 3A-2(N-]PI]) STATE OF FORMALDEHYDE
[J].
LANGHOFF, SR
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
LANGHOFF, SR
;
DAVIDSON, ER
论文数:
0
引用数:
0
h-index:
0
机构:
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
BATTELLE MEM INST COLUMBUS LABS, COLUMBUS, OH 43201 USA
DAVIDSON, ER
.
JOURNAL OF CHEMICAL PHYSICS,
1976,
64
(11)
:4699
-4710
←
1
2
3
→