SCF wavefunction for the ground state of CN- and the change of the correlation energy in some simple protonation processes

被引：23

作者：

Bonaccorsi, Rosanna ^{[1
]}

Petrongolo, Carlo ^{[1
]}

Scrocco, Eolo ^{[1
]}

Tomasi, Jacopo ^{[1
]}

机构：

[1] Univ Pisa, Ist Chim Fis, I-56100 Pisa, Italy

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 07期

关键词：

D O I：

10.1016/0009-2614(69)85037-2

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 SCF MO LCAO wavefunction of CN- has been calculated with a double-zeta basis plus 3d polarization functions (Slater type orbitals). A comparison is made between the SCF and the experimental values of the heat of protonation. supplemented with data pertinent to other systems. A discussion on the changes in the correlation energy in these processes is also made.

引用

页码：473 / 475

页数：3

共 10 条

[1] BONACCERSI R, IN PRESS J CHEM PHYS
[2] SCF MINIMAL BASIS SET CALCULATIONS AND EXCLUSIVE ORBITALS FOR CN- HCN N3- HN3 NCO- AND HNCO
BONACCOR.R
PETRONGO.C
SCROCCO, E
TOMASI, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) : 1500 - &
[3] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH
CADE, PE
HUO, WM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 614 - &
[4] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
CLEMENTI, E
[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[5] CLEMENTI E, 1964, PHYS REV A, V133, P419
[6] DIBELER VH, 1968, J CHEM PHYS, V48, P4765
[7] ACCURATE ELECTRONIC WAVE FUNCTIONS FOR THE H-2 MOLECULE
KOLOS, W
ROOTHAAN, CCJ
[J]. REVIEWS OF MODERN PHYSICS, 1960, 32 (02) : 219 - 232
[8] MCLEAN AD, IN PRESS IBM J RES D
[9] DETERMINATION OF ELECTRON AFFINITIES .5. CYANIDE AND THIOCYANATE RADICALS
NAPPER, R
PAGE, FM
[J]. TRANSACTIONS OF THE FARADAY SOCIETY, 1963, 59 (485): : 1086 - &
[10] COMMENT ON PAPER BY DIBELER ,VH AND LISTON,SK
PAGE, FM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05) : 2466 - &

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