Ab-initio calculations of small hydrides including electron correlation : II. Preliminary results for the CH4 ground state

被引：29

作者：

Ahlrichs, R. ^{[1
]}

Kutzelnigg, W. ^{[1
]}

机构：

[1] Univ Gottingen, Lehrstuhl Theoret Chem, D-3400 Gottingen, Germany

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 1卷 / 13期

关键词：

D O I：

10.1016/0009-2614(68)80109-5

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 intrapair correlation energy of the CH4 molecule in its equilibrium configuraiton has been calculated by a method described previously by the authors. A value of -0.022 a.u. per CH-bond has been obtained, corresponding to a total energy of -40.312 a.u. The limit to be obtainable by taking into account the intrapair correlation only is estimated to be -40.385 +/- 0.01 a.u. which leads to an estimate of -0.017 a.u. for the interpair correlation energy between any two CH-bonds.

引用

页码：651 / 654

页数：4

共 27 条

[1] Ab-initio calculations of small hydrides including electron correlation
Jungen, M.
CHEMICAL PHYSICS LETTERS, 1970, 5 (04) : 241 - 242
[2] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION
DRIESSLER, F
AHLRICHS, R
STAEMMLER, V
KUTZELNIGG, W
THEORETICA CHIMICA ACTA, 1973, 30 (04): : 315 - 326
[3] 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
THEORETICA CHIMICA ACTA, 1971, 21 (01): : 63 - +
[4] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .12. IONS CH+5 AND CH-5
DYCZMONS, V
KUTZELNIGG, W
THEORETICA CHIMICA ACTA, 1974, 33 (03): : 239 - 247
[5] INCLUDING ELECTRON CORRELATION RECENT AB-INITIO RESULTS
SCHAEFER, HF
BULLETIN OF THE AMERICAN PHYSICAL SOCIETY, 1974, 19 (03): : 195 - 196
[6] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION - 2 LOWEST STATES OF BH2 RADICAL
STAEMMLER, V
JUNGEN, M
CHEMICAL PHYSICS LETTERS, 1972, 16 (01) : 187 - +
[7] AB INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .I. BEH2 MOLECULE IN ITS GROUND STATE
AHLRICHS, R
KUTZELNI.W
THEORETICA CHIMICA ACTA, 1968, 10 (05): : 377 - &
[8] 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
THEORETICA CHIMICA ACTA, 1970, 17 (05): : 339 - &
[9] AB-INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .10. TRIPLET-SINGLET ENERGY SEPARATION AND OTHER PROPERTIES OF CH2 RADICAL
STAEMMLER, V
THEORETICA CHIMICA ACTA, 1973, 31 (01): : 49 - 61
[10] AB-INITIO CALCULATIONS OF SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .8. EQUILIBRIUM GEOMETRY AND HARMONIC FORCE CONSTANTS OF BH3
GELUS, M
KUTZELNIGG, W
THEORETICA CHIMICA ACTA, 1973, 28 (02): : 103 - 110

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