DEPENDENCE OF ELECTROSTATIC MOLECULAR POTENTIAL UPON BASIS SET AND METHOD OF CALCULATION OF WAVE-FUNCTION - CASE OF GROUND 3A1(PI-]PI-STAR) AND 1A1(PI-]PI-STAR) STATES OF FORMALDEHYDE

被引：12

作者：

DAUDEL, R ^{[1
]}

LEROUZO, H ^{[1
]}

CIMIRAGLIA, R ^{[1
]}

TOMASI, J ^{[1
]}

机构：

[1] CNR, CHIM QUANTISTICA & ENERGETICA MOLEC, VIA RISORGIMENTO 35, I-56100 PISA, ITALY

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1978年 / 13卷 / 04期

关键词：

D O I：

10.1002/qua.560130408

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：537 / 552

页数：16

共 28 条

[1] COMPARATIVE STUDY OF ELECTROSTATIC POTENTIAL MAPS OBTAINED WITH DIFFERENT BASIS SETS [J].

ALMLOF, J ;

STOGARD, A .

CHEMICAL PHYSICS LETTERS, 1974, 29 (03) :418-420

[2] N- VERSUS O-PROTON AFFINITIES OF AMIDE GROUP - AB-INITIO ELECTROSTATIC MOLECULAR POTENTIALS [J].

BONACCORSI, R ;

TOMASI, J ;

SCROCCO, E ;

PULLMAN, A .

CHEMICAL PHYSICS LETTERS, 1972, 12 (04) :622-+

[3] GROUP CONTRIBUTIONS TO ELECTROSTATIC MOLECULAR POTENTIAL [J].

BONACCORSI, R ;

SCROCCO, E ;

TOMASI, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (14) :4049-4054

[4] COMBINED SCF AND CI METHOD FOR CALCULATION OF ELECTRONICALLY EXCITED STATES MOLECULES - POTENTIAL CURVES FOR LOW-LYING STATES OF FORMALDEHYDE [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (04) :1368-+

[5] ELECTRON-IMPACT EXCITATION OF LOW-LYING ELECTRONIC STATES OF FORMALDEHYDE [J].

CHUTJIAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (10) :4279-4284

[6] NONEMPIRICAL INVESTIGATIONS ON AZOMETHINE GROUP .1. EFFECT OF CONJUGATION WITH A PHENYL RING - COMPARISON OF ELECTRONIC-STRUCTURE OF GROUND AND LOWEST EXCITED-STATES IN BENZALDIMINE AND N-PHENYLFORMALDIMINE [J].

CIMIRAGLIA, R ;

TOMASI, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (04) :1135-1141

[7]

COLLE R, UNPUBLISHED

[8]

DELBENE JE, 1971, J CHEM PHYS, V55, P2236, DOI 10.1063/1.1676398

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[10] NONEMPIRICAL CALCULATIONS ON EXCITED STATES - FORMALDEHYDE MOLECULE [J].

DUNNING, TH ;

MCKOY, V .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (11) :5263-&

← 1 2 3 →