ABINITIO CI CALCULATION OF SPECTROSCOPIC CONSTANTS OF THE GROUND AND ELECTRONICALLY EXCITED-STATES OF CN-

被引：39

作者：

HA, TK

ZUMOFEN, G

机构：

来源：

MOLECULAR PHYSICS | 1980年 / 40卷 / 02期

关键词：

D O I：

10.1080/00268978000101601

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：445 / 454

页数：10

共 30 条

[1] SCF MINIMAL BASIS SET CALCULATIONS AND EXCLUSIVE ORBITALS FOR CN- HCN N3- HN3 NCO- AND HNCO [J].

BONACCOR.R ;

PETRONGO.C ;

SCROCCO, E ;

TOMASI, J .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (04) :1500-&

[2] CONFIGURATION-INTERACTION CALCULATIONS FOR GROUND STATE OF OF2,NO-/2,CN- - CANONICAL ORBITALS AND EXCLUSIVE ORBITALS [J].

BONACCORSI, R ;

PETRONGO.C ;

SCROCCO, E ;

TOMASI, J .

THEORETICA CHIMICA ACTA, 1969, 15 (04) :332-+

[3] SCF wavefunction for the ground state of CN- and the change of the correlation energy in some simple protonation processes [J].

Bonaccorsi, Rosanna ;

Petrongolo, Carlo ;

Scrocco, Eolo ;

Tomasi, Jacopo .

CHEMICAL PHYSICS LETTERS, 1969, 3 (07) :473-475

[4] EXCITON STRUCTURE OF CRYSTALLINE K+CN- [J].

BOSCH, MA ;

ZUMOFEN, G .

PHYSICAL REVIEW LETTERS, 1978, 41 (08) :590-593

[5]

BOSCH MA, 1976, B AM PHYS SOC, V21, P590

[6] STUDY OF ELECTRONIC STRUCTURE OF MOLECULES .9. REMARKS ON CYANO GROUP [J].

CLEMENTI, E ;

KLINT, D .

JOURNAL OF CHEMICAL PHYSICS, 1969, 50 (11) :4899-&

[7]

Cooley JW., 1961, MATH COMPUT, V15, P363, DOI [10.2307/2003025, DOI 10.2307/2003025]

[8]

Davidson E.R., 1974, WORLD QUANTUM CHEM

[9] SIZE CONSISTENCY IN DILUTE HELIUM GAS ELECTRONIC-STRUCTURE [J].

DAVIDSON, ER ;

SILVER, DW .

CHEMICAL PHYSICS LETTERS, 1977, 52 (03) :403-406

[10] THEORETICAL STUDIES OF NITRILE SYSTEMS - CALCULATION OF SOME ONE ELECTRON PROPERTIES OF CN- AND HCN [J].

DIXON, M ;

DOGGETT, G .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1973, 69 (02) :298-303

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