AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION

被引：77

作者：

DRIESSLER, F ^{[1
]}

AHLRICHS, R ^{[1
]}

STAEMMLER, V ^{[1
]}

KUTZELNIGG, W ^{[1
]}

机构：

[1] UNIV KARLSRUHE, INST PHYS CHEM & ELEKTROCHEM, KARLSRUHE, WEST GERMANY

来源：

THEORETICA CHIMICA ACTA | 1973年 / 30卷 / 04期

关键词：

D O I：

10.1007/BF00527465

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：315 / 326

页数：12

共 50 条

[1] Ab-initio calculations of small hydrides including electron correlation
Jungen, M.
[J]. CHEMICAL PHYSICS LETTERS, 1970, 5 (04) : 241 - 242
[2] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION - 2 LOWEST STATES OF BH2 RADICAL
STAEMMLER, V
JUNGEN, M
[J]. CHEMICAL PHYSICS LETTERS, 1972, 16 (01) : 187 - +
[3] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .3. A STUDY OF VALENCE SHELL INTRAPAIR AND INTERPAIR CORRELATION ENERGY OF SOME FIRST ROW HYDRIDES
JUNGEN, M
AHLRICHS, R
[J]. THEORETICA CHIMICA ACTA, 1970, 17 (05): : 339 - &
[4] Ab-initio calculations of small hydrides including electron correlation : II. Preliminary results for the CH4 ground state
Ahlrichs, R.
Kutzelnigg, W.
[J]. CHEMICAL PHYSICS LETTERS, 1968, 1 (13) : 651 - 654
[5] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .12. IONS CH+5 AND CH-5
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KUTZELNIGG, W
[J]. THEORETICA CHIMICA ACTA, 1974, 33 (03): : 239 - 247
[6] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .8. EQUILIBRIUM GEOMETRY AND HARMONIC FORCE CONSTANTS OF BH3
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KUTZELNIGG, W
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (02): : 103 - 110
[7] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .4. STUDY OF CORRELATION ENERGY OF BH GROUND STATE AND ITS DEPENDENCE ON INTERNUCLEAR DISTANCE
GELUS, M
AHLRICHS, R
STAEMMLER, V
KUTZELNIGG, W
[J]. THEORETICA CHIMICA ACTA, 1971, 21 (01): : 63 - +
[8] INCLUDING ELECTRON CORRELATION RECENT AB-INITIO RESULTS
SCHAEFER, HF
[J]. BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (03): : 195 - 196
[9] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .10. TRIPLET-SINGLET ENERGY SEPARATION AND OTHER PROPERTIES OF CH2 RADICAL
STAEMMLER, V
[J]. THEORETICA CHIMICA ACTA, 1973, 31 (01): : 49 - 61
[10] The importance of including dynamic electron correlation in ab initio calculations
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Davidson, ER
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 1996, 29 (02) : 67 - 75

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