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  • 1965-1969  (315)
  • Atomic, Molecular and Optical Physics  (246)
  • Psychopharmacology  (37)
  • Engineering General
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  • 1
    ISSN: 1432-2072
    Keywords: Lysergic Acid Diethylamide or LSD ; Methylphenidate or Ritalin ; Chlordiazepoxide or Librium ; Psychopharmacology ; Alcoholism and Drug Therapy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Through the retrospective use of the 156 item DWM Card Sort, the experiences from a single intravenous dose of 200 mcg of LSD, 75 mg of methylphenidate (Ritalin) and 75 mg of chlordiazepoxide (Librium) were compared in a population of 99 chronic male alcoholics treated in an “LSD setting” in a double-blind study. Surprisingly, 96 of the 156 items proved significantly different among the 3 groups. LSD was unique in producing Sensory and Perceptual Distortions (including Hallucinations or Illusions), and Mystical, Religious or Paranormal Sensations. However, contrary to expectation, LSD did not uniquely produce the traditional “therapeutic” experience, but appeared to be surpassed in that area by methylphenidate. Both drugs also produced some anxiety, while chlordiazepoxide produced relaxation, and enhanced music appreciation.
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 18-22 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Animal Behaviour ; Mice
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Mice were stained with pulverized charcoal and the resulting grooming behaviour observed. From 119 controls, the typical patterns indicated a late cleaning of the tail, the sacrum and the region between the ears. The following substances were tested: Imipramine, Desipramine, Trimeprimine, Amitriptyline, Nortriptyline, Chlordiazepoxide, Iproniazide, d-Amphetamine, Chlorpromazine, Haloperidol, Acetylsalicylic acid, Metronidazole. Of these Amitriptyline, Chlorpromazine, Haloperidol and Metronidazole were effective in doses less than 1/10 of LD 5.
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  • 3
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 62-73 
    ISSN: 1432-2072
    Keywords: Amphetamine ; Hallucinogens ; Drug Addiction ; Psychopharmacology ; Phenylethylamines
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The amphetamine analog, 2,5-dimethoxy-4-methylamphetamine (DOM), was studied in 18 volunteer subjects given single doses ranging from 2 to 14 mg. The former was a threshold dose, with definite psychotomimetic effects being evident from doses over 5 mg. The clinical syndrome greatly resembled that of the LSD-mescaline-psilocybin series of drugs, including its time-course. Somewhat more sedation was produced by DOM than would have been expected from the others, despite concomitant evidence of peripheral sympathetic stimulation. Just as with the other drugs, DOM increased plasma free fatty acids, decreased phosphorus and creatinine clearance, decreased circulating eosinophils and had little effect on catecholamine excretion. Performance of psychometric tests was impaired. Chlorpromazine treatment concurrently was found to attenuate the reaction. Tolerance rapidly developed when the drug was used chronically by patients.
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  • 4
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Doxepin ; Diazepam ; Anti-Anxiety ; Antidepressant
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Doxepin and diazepam were evaluated for therapeutic effectiveness in a double blind study carried out with 69 primarily anxious neurotic outpatients attending either a municipal hospital clinic or a general practitioner's office. Doxepin produced more clinical improvement than diazepam in several questionnaire clusters measuring depressive symptomatology, but not in clusters measuring anxious symptomatology. According to several outcome criteria, doxepin tended to produce more clinical improvement in general practice than in clinic patients, while diazepam produced either equal improvement in both populations or slightly more improvement in the clinic. Possibly contributing to the present results are low daily dosage of diazepam, differential pharmacological drug effects, population differences in levels of anxiety and depression, and differences in population characteristics, primarily as related to social class.
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  • 5
    ISSN: 1432-2072
    Keywords: Nicotine ; Antimuscarinic Drugs ; Ganglion-Blocking Drugs ; Operant Conditioning ; Psychopharmacology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The effects of nicotine on bar-pressing behaviour in the rat are blocked by mecamylamine. The depressant phase of the effect is blocked by atropine, supporting the conclusion that this depression is mediated by released acetylcholine. The quaternary compounds chlorisondamine and atropine methylnitrate also antagonise the behavioural effects of nicotine but the doses required for this are far in excess of those which are effective peripherally, suggesting that the sites of interaction are central.
    Type of Medium: Electronic Resource
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  • 6
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 15 (1969), S. 1-8 
    ISSN: 1432-2072
    Keywords: Cannabis (Marihuana) ; Lysergic Acid Diethylamide ; Hallucinogens (Psychopharmacology) ; Visual Perception ; Psychopharmacology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Four pigeons were trained on a visual discrimination task which required conditional responding along the independent dimensions of form and color. High doses of Cannabis sativa (marihuana) extract and lysergic acid diethylamide (LSD), which were equated on the basis of their effectiveness in suppressing responding, increased responding on a color dimension but not on a form dimension. High doses of LSD produced a decrement in discrimination performance while comparable doses of Cannabis did not effect accuracy. Treatment with Bromolysergic acid diethylamide, saline, and pentobarbital did not produce significant changes in performance. Results are discussed in terms of a break-down in stimulus control and central hallucinogenic activity.
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  • 7
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 394-403 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Morphine ; Skin Conductance
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Skin conductance changes during periods of stress induced by hypercapnia were studied during a cycle of addiction to morphine. Conductance changes were found to be dose dependent in both tolerant and non-tolerant states. The effects of morphine on skin conductance changes induced by hypercapnia were similar to those effects previously observed on changes induced by electric shock.
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  • 8
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 417-425 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Psychoses ; Reflex, Abnormal ; Chlorpromazine ; Trifluopromazine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary According to our results in 117 subjects, recently taken medications, age and sex must be considered when duration of the Achilles-tendon reflex is used as a clinical test to assess thyroid status. Males have a shorter ATR than females. In older subjects the ATR lasts longer than in those below age 27. Fifty-two psychiatric patients before medication did not differ in ATR duration from 65 controls. However, after 28 patients took chlorpromazine and 24 received trifluoperazine, ATR was prolonged in the chlorpromazine group and shortened in the trifluoperazine group. Neither chlorpromazine concentrate, 1,800 mg, nor trifluoperazine concentrate, 180 mg, given during the first six days, affected ATR, but an additional 6,000 mg of chlorpromazine, or an additional 420 mg of trifluoperazine over the next six days, did significantly alter ATR-duration.
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  • 9
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 142-149 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Amphetamine ; Cholinergics ; Drug Interactions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Amphetamine was administered to a group of rats trained on a nondiscriminated avoidance procedure. An intraperitoneal dose of 2.0 mg/kg caused about a 75% increase in response rate for the three-hour session. Doses of atropine, Tremorine, eserine, and 4-(1-naphthylvinyl)-pyridine (NVP), an inhibitor of the enzyme choline acetylase, which were ineffective in themselves, markedly affected the increase in rate observed after amphetamine. The quarternary amine of NVP was without effect on the amphetamine response. Those agents that decreased cholinergic function, either by blocking the effect of acetylcholine or by preventing its synthesis, augmented the stimulating effect of amphetamine. Cholinergic stimulants, on the other hand, significantly antagonized the behavioral effects of amphetamine.
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  • 10
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 221-232 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Animal Behaviour ; Nicotine ; Punishment
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The effects of nicotine, amphetamine, chlordiazepoxide and caffeine were studied in rats trained on a VI 2 crf schedule of water reward with all rewards accompanied by electric shock. Responding, partially suppressed by the shock, was restored by chlordiazepoxide and further suppressed by amphetamine. Nicotine resembled amphetamine in its effects on most rats but occasionally increased responding. Caffeine also increased responding in some rats indicating that this property is not always confined to tranquillising drugs.
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  • 11
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 15 (1969), S. 109-115 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Hallucinogens ; Drug Effects ; Behavior Exploratory ; Monkeys
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The effect of Psilocybin on the behavior of the baboon Papiopapio has been studied. Animal watchfulness, as estimated from the E.E.G., is enhanced within the first five minutes after injection and then is not further modified. Psilocybin induces a decrease of spontaneous motility. Conversely, the frequency of eye movements is considerably increased. This pattern might be explained by alterations of visual perception.
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  • 12
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 15 (1969), S. 134-143 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Anti-Anxiety ; Controlled Trial ; Doxepin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Six patients with persistent anxiety symptoms were used in a preliminary assessment of a new anti-anxiety compound-Doxepin (Sinequan) with placebo. The factorial design is discussed as a potentially useful way of conducting a first-stage test of anti-anxiety compounds. Analysis of the results showed that Doxepin at 25 mg t.d.s. and 50 mg t.d.s. was associated with improvement in the patient's self ratings of anxiety symptoms.
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  • 13
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 15 (1969), S. 144-152 
    ISSN: 1432-2072
    Keywords: Niacin ; Nicotinamide Adenine Dinucleotide ; Schizophrenia ; Phenothiazines ; Psychopharmacology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Two grams of NAD were administered orally to ten chronic schizophrenic patients for twenty-one days. Five of the patients were also receiving thioridazine. There was no gross clinical improvement noted in any of the patients despite the fact that related experiments suggested that the NAD was absorbed. In those patients who were not also receiving phenothiazines there was a distinct tendency towards increased hostility, aggressiveness and irritability beginning one week after the initiation of NAD treatment and lasting for nearly two weeks after the NAD was discontinued.
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  • 14
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 15 (1969), S. 245-254 
    ISSN: 1432-2072
    Keywords: Aggression ; Lithium ; Psychopharmacology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary The influence of lithium on aggressive behavior was studied in Siamese fighting fish, mice and golden hamsters. The fish stopped fighting when exposed to concentrations of 10 to 30 meq/l LiCl in the surrounding water. Also in mice and hamsters which ingested LiCl with the drinking fluid lithium abolished intraspecific aggression. Measurements of plasma and brain lithium levels revealed astonishing individual differences in the concentrations which were necessary for the antiaggressive effect. In all species normal aggressive behavior reappeared after lithium treatment was discontinued.
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  • 15
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Antidepressants ; Reserpine Emesis ; Apomorphine Pecking
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Seven psychic energizers have been quantitatively evaluated for their antidepressant and tranquillizing activity using antagonism of reserpine induced emesis and apomorphine induced pecking in pigeons as test procedures for the two activities respectively. Pheniprazine and deanol possess anti-reserpine activity only whereas imipramine, desmethylimipramine, amitriptyline, opipramol and orphenadrine possess both anti-reserpine as well as anti-apomorphine activity. It is suggested that the two tests form a simple and reliable combination for evaluating potential antidepressants.
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  • 16
    Electronic Resource
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    Springer
    Psychopharmacology 15 (1969), S. 351-360 
    ISSN: 1432-2072
    Keywords: Nicotine ; Conditioned Stimulus ; Discrimination Learning ; Psychopharmacology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Rats were trained to respond for water rewards on different bars in a Skinner box depending on whether they had previously been injected with nicotine or with saline. No other drug tested could consistently elicit responses on the “nicotine correct” bar. Pre-treatment with mecamylamine abolished the rats' ability to distinguish between nicotine and saline but pretreatment with chlorisondamine did not.
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  • 17
    Electronic Resource
    Electronic Resource
    Springer
    Psychopharmacology 14 (1969), S. 200-210 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Hashish ; Cannabinoids ; Monkeys Amphetamine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary 1. The psychopharmacological activity of Δ 1-tetrahydrocannabinol, (I); Δ 1(6)-tetrahydrocannabinol (4′ hexyl), (II); Δ 1(6)-tetrahydrocannabinol, (III); 1-ethoxyhexahydrocannabinol, (IV); 8-ethoxy-iso-hexahydrocannabinol, (V); Δ 1(6)-tetrahydrocannabinolic acid Me ester, Isomer I, (VI); Δ 1(6)-tetrahydrocannabinolic acid Me ester, Isomer II, (VII); cannabigerol, (VIII); Δ 1(6)-tetrahydrocannabinol (3′ hexyl), (IX); cannabichromene, (X); has been examined in a variety of animal species. 2. Compounds (I) and (III) caused severe motor disturbances and a stuporous state in dogs and ptosis, “tameness” and peculiar postural changes in monkeys. In the latter animal, compound (II) elicited similar effects. 3. Compounds (I) and (III) after intraperitoneal but not subcutaneous administration, suppressed the gerbil digging activity; reduced the rat conditioned avoidance response and induced a cataleptoid reaction in mice, rats and gerbils. In addition, compound (I) reduced the performance of mice on the rotating-rod. Both compounds, administered subcutaneously, induced a measurable ataxic gait in rats. 4. Amphetamine reversed the behavioural changes elicited by compounds (I) and (III) in monkeys, as well as the cataleptoid reaction in rats. 5. None of the other compounds provoked observable changes in any of the species studied. 6. It is suggested that Rhesus monkeys might serve as a suitable model for assessing the psychopharmacological activity of active cannabinoids.
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  • 18
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    Springer
    Psychopharmacology 14 (1969), S. 248-254 
    ISSN: 1432-2072
    Keywords: Amphetamine ; Appetite Depressants ; Psychopharmacology ; Sympathomimetics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary A method is described with which it is possible to measure locomotor activity and food intake simultaneously in the same rat or other small animal. From a study of a number of psychomotorstimulant drugs and anorectic agents it may be concluded that locomotorstimulation and appetite-suppression are two different effects that may or may not characterize the same drug. Methamphetamine and phenmetrazine are stimulants in doses that do not inhibit food intake. Amphepramon reduced food intake in low doses but acts as a stimulant in higher doses. Chlorphemternine and phenfluramine are anorectic agents that are not stimulants, even in high doses.
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  • 19
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    Springer
    Psychopharmacology 15 (1969), S. 28-38 
    ISSN: 1432-2072
    Keywords: Drugs ; Sleep ; Electroencephalography ; Psychophysiology ; Psychopharmacology
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Sleep physiological patterns were examined following a single oral dose (500 mg) of the hypnotic drug alpha chloralose. The drug increased SW sleep and decreased REM sleep without affecting total sleep time or the amount of stage 2. These changes were accompanied by a shift to slower frequencies and greater EEG synchrony, as well as a decrease in the number of spontaneous arousals in all stages of sleep, and throughout the night of medication. Except for a slight decrease in eye movement density, the drug had no systematic effects on phasic phenomena such as electrodermal or cardio-respiratory fluctuations, nor was there a systematic change in basal heart and breathing rates. On the night following medication a “rebound” increase in percent stage REM was associated with a sharp decrease in SW sleep, and increases in spontaneous arousals and waking time. Such findings suggest that sleep stages are controlled by homeostatic mechanisms whose function is to maintain equilibrium. A comparison of the effects of alpha chloralose with those of the barbiturate secobarbital revealed some striking differences. Although both alpha chloralose and the barbiturate reduced the amount of stage REM and the frequency of brief arousals, the latter compound enhanced EEG fast activity and desynchrony, and suppressed such phasic phenomena as rapid eye movements during stage REM, sigma spindles in stage 2, nonspecific electrodermal responses during SW sleep and cardio-respiratory variability in all sleep stages. For secobarbital, the decrease in percent stage REM was compensated by an increase in stage 2 rather than SW sleep. Several studies in the cat suggest that in subanesthetic doses, alpha chloralose acts primarily on cortical inhibitory processes, causing release of the reticular activating system from inhibitory influences. The results of this study show that moderate doses in man probably act on both cortical and subcortical systems involved in the mediation of SW sleep, REM sleep and arousal.
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  • 20
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    Springer
    Psychopharmacology 15 (1969), S. 64-72 
    ISSN: 1432-2072
    Keywords: Amphetamine ; Dextro Amphetamine ; Psychopharmacology ; Conditioning, Operant ; Pharmacodynamics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Bar pressing was maintained by food reinforcement of each fiftieth response (FR50 schedule). Rats were tested at 3 levels of food deprivation (60, 80 and 100% of ad libitum body weight) under three drug conditions (0, 0.2 and 0.4 mg of D-amphetamine per rat). Overall response rate was reduced by increasing doses of drug, but not significantly by deprivation, within the range studied. The components of response rate were analysed separately into the starting speed (latency of the first response of each ratio run of 50 responses) and running rate. Drug level affected running rate and first latency of the session, whereas body weight affected only first latency of the session. Only the first latency of the session showed an interaction of drug level and body weight. The lack of interaction raises the question, whether amphetamine is more properly administered as total dose per rat, rather than proportional to body weight.
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  • 21
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    Springer
    Psychopharmacology 15 (1969), S. 196-206 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Animal Behavior ; Alcohol ; Atropine ; Discrimination
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Two operant procedures were used for training albino rats to make differential responses on the basis of their drug or nondrug condition. In the Conflict procedure, every fifth lever press was rewarded by a food pellet in one condition (drug for half the animals, saline for the other half) and was punished by electric shock in the other condition. For 6 animals the drug condition was ethyl alcohol (1200 mg/kg of a 10% v/v solution in isotonic saline, injected i.p. 5 min before the start of the session); for 4 animals the drug condition was atropine sulfate (10 mg/kg in 1 ml/kg saline injected i.p. 30 min before the start of the session). In the Choice procedure, food reward was obtained by the first press on one of two levers at a variable time interval, averaging one minute, after the prior food reward. The rewarded lever depended on the animal's drug or saline condition (alcohol for 7 animals, atropine for 5 animals, administered as in the Conflict procedure); the same right-hand or left left-hand lever was rewarded in the drug condition for half the animals and in the saline condition for the other half. The response associated with 1200 mg/kg alcohol was generally elicited in tests with sufficiently high doses of pentobarbital sodium (10–20 mg/kg), chlordiazepoxide hydrochloride (10–15 mg/kg) and chloral hydrate (90–120 mg/kg, administered orally). Lower doses of these compounds, and of alcohol, were perceived as less similar to the alcohol and therefore more similar to the saline condition. Substantial doses of chlorpromazine hydrochloride (2 mg/kg) and d-amphetamine sulfate (1 mg/kg) also were perceived as similar to the saline condition. The response associated with a centrally acting anticholinergic (10 mg/kg atropine) was generally elicited in tests with several doses of scopolamine hydrobromide (0.06 to 1.0 mg/kg) and of atropine (2.5–5.0 mg/kg). The saline response was elicited by a lower dose of scopolamine (0.03 mg/kg) and by a peripherally-acting anticholinergic, atropine methyl bromide, at a dose (5 mg/kg) equimolar with 10 mg/kg atropine sulfate. The same results, including closely similar ED50 doses, were generally found with the Conflict and Choice procedures, despite the differences between them in the motivational basis for the differential drug and nondrug responses. The similarities and dissimilarities among these compounds in perceived stimulus characteristics also correspond closely with those reported by Overton (1966) with a locomotor shock-escape procedure in tests which were generally limited to a single high dose of each drug.
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  • 22
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    Psychopharmacology 15 (1969), S. 425-429 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Methysergide ; Mania ; Lithium
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary Six manic patients were studied in an open sequential drug trial of placebo and the serotonin antagonist methysergide; lithium was then substituted double-blind. No dramatic change occurred in individual manic item scores or in mean daily mania ratings after 48 hours or seven days of methysergide, although several of the patients showed slight trends toward improvement. However, after a mean duration of 10.3 days of lithium treatment, all manic item scores improved dramatically and significantly, so that complete clinical remission was evident in all patients. In view of the discrepancy between these essentially negative findings and several recent positive reports on the efficacy of methysergide in the treatment of mania, the authors feel that the indolealkylamine hypothesis of affective disorders should be further investigated.
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  • 23
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    Psychopharmacology 15 (1969), S. 19-27 
    ISSN: 1432-2072
    Keywords: Psychopharmacology ; Animal Behavior ; Nicotine-Physical Performance ; Motivation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine
    Notes: Summary In sessions of ten runs each, swimming time of rats through a 4 m long water alley was measured. Four doses of nicotine (0.05; 0.1; 0.2; 0.4 mg/kg given intraperitoneally 30 minutes before testing) were tested in sessions with a braking load on the tails of the animals either in all 10 runs of a session, or in every second run, or in none of the 10 runs. Regardless of the swimming condition, nicotine produced a considerable, and at doses of 0.1 mg/kg and over, significant decrease of performance in the first two runs. From the third to the 10th run, the changes caused by nicotine were smaller and differed depending on the swimming conditions. A dose of 0.1 mg nicotine/kg improved performance in the “without-load-sessions” and the “without-load-runs” of the alternating sessions, while both 0.1 and 0.2 mg/kg improved performance of the “with-load-runs” of the alternating sessions. Performance in the “without-load-sessions” and the “without-load-runs” was depressed by 0.4 mg/kg and that in the “with-load-sessions” by 0.2 and 0.4 mg/kg.
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  • 24
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 25-32 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The method of calculating wave functions for an electron-nucleon system by a variational method originally suggested by Born and Oppenheimer [1] is rigorously investigated. As an application we sketch the calculation of a simple nonadiabatic wave function for the system.
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  • 25
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 247-247 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 26
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 249-267 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results obtained by various quantum-mechanical approaches in studying localized states on crystal surfaces are summarized and discussed. The one- and many-electron aspects of the problem are compared and shown to lead to similar results. Emphasis is laid upon localized chemisorption states on intrinsic semiconductors. The problem of the calculation of chemisorption heat on solid surfaces is also mentioned.
    Additional Material: 6 Ill.
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  • 27
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 297-301 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.
    Additional Material: 1 Tab.
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  • 28
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 317-325 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method of calculating the energy of the long-range interaction between atoms and charges is presented. Simplification of the solution of the perturbation equations is achieved by a formal use of the “Double-Perturbation Method”. Numerical results for the energies of the 2pσ state of HeH+2 are obtained.
    Additional Material: 1 Tab.
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  • 29
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    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 371-373 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the familiar Temple, Stevenson-Crawford, and Weinstein lower bound formulas for eigenvalues are consequences of a much stronger general lower bound formula and the weak “Eckart criterion” for the overlap of the approximate and true wave functions.
    Additional Material: 1 Ill.
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  • 30
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    International Journal of Quantum Chemistry 3 (1969), S. 349-370 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The convergence radius of the series expansion for the energy of H2+ in the δ-function model (in terms of the perturbation parameter μ/λ, where μ is the charge of the perturbing nucleus and λ the fixed charge of the other nucleus) is investigated. A lower bound of this convergence radius (possibly equal to it) previously defined by Robinson [5] is studied analytically as a function of the internuclear distance R and computed numerically. The results differ strikingly from those previously obtained by Robinson who used a simplified but poorer lower bound: in contrast with this poorer bound, the one studied in the present paper is larger than for I every R, from which fact it may be concluded that, contrary to Robinson's previous result, the series expansion of the energy, in the δ-function model under consideration, still converges when μ = λ for every R.
    Additional Material: 4 Ill.
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  • 31
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The electronic spectrum of biphenylene has been studied theoretically. The investigation is based on the semi-empirical LCAO SCF MO method with various degrees of approximations. The results have been analysed with regard to the following two factors: (a) The difference in effective electronegativity between the carbon atoms in the four-membered ring and the other carbon atoms in the molecule. (b) The inclusion of doubly excited configurations in the description of the π-electronic molecular states. The theory satisfactorily interprets the excitation energies and the nature of the electronic transitions. The predictions are particularly affected by the inclusion of the doubly excited configurations. On the basis of these results, the empirical parameters used are discussed.
    Additional Material: 4 Ill.
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  • 32
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    International Journal of Quantum Chemistry 3 (1969), S. 723-730 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Energy relations are derived for neutral atoms and isoelectronic sequences. It is shown that the field of the electrons at the position of the nucleus follows a very simple law and the diamagnetic shielding constant may be given in simple analytic form as a function of the atomic number.
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  • 33
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    International Journal of Quantum Chemistry 3 (1969), S. 1027-1043 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The wave function defining a quantum-mechanical system is considered as the Laplace transform of some distribution and the consequent form of the Variational Principle derived; an integral equation defines the eigenfunctions of a certain subclass. The model of the hydrogen-like atom is used to test the theory; the eigenfunctions and associated energy levels of the ground and excited states are obtained for arbitrary values of the orbital quantum number.
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  • 34
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Expressions of the matrix elements of the spin-other-orbit and spin-orbit interactions for the various multiplets of all the states of ƒ2- and ƒ3-electron configurations are reported and used to evaluate the Hartree-Fock values of these interactions in the neutral atoms Ce(4ƒ2), Pr(4ƒ3), Ho(4ƒ11) and Er(4ƒ12). The required values of the spin-spin parameters M(K)s, and the spin-orbit parameter ζ for these atoms were obtained using numerical Hartree-Fock wave functions.
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  • 35
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    International Journal of Quantum Chemistry 3 (1969), S. 1061-1064 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 36
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    International Journal of Quantum Chemistry 3 (1969), S. 1067-1068 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 37
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    International Journal of Quantum Chemistry 3 (1969), S. 1069-1070 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 38
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the determination of the virtual orbitals for configuration interaction is described. This method is a generalization of the one used by Watson in 1960 for the ground state of the beryllium atom. The important point in the method is to complete the set of functions used successively. As an illustration the method is applied to the ground state of the beryllium atom. The method seems to be efficient.
    Additional Material: 6 Tab.
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  • 39
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    International Journal of Quantum Chemistry 3 (1969), S. 45-56 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The configuration interaction method has been applied to the H2 and H3 systems. The effect of increasing the size of the atomic Slater-type orbital basis has been studied. A minimization procedure with respect to orbital exponents has been carried out.
    Additional Material: 4 Ill.
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  • 40
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    International Journal of Quantum Chemistry 3 (1969), S. 107-113 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the natural orbital representation and optimizing the exponents in the Slater-type orbital basis, configuration interaction type wave functions for the helium atom are given which combine compactness and high accuracy.
    Additional Material: 5 Tab.
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  • 41
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    International Journal of Quantum Chemistry 3 (1969), S. 141-143 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 42
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    International Journal of Quantum Chemistry 3 (1969), S. 131-139 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An analytical approximation for the hypersurface E (pr-approximation) is given using the two- and three-center-functions pλμ and rμνλ, which is valid for any number N of atoms and is invariant with respect to the number of centers in its analytical structure (rule of construction). This is valid too if N is reduced either by the association of atoms or by transitions to infinity. pλμ can be fixed by two-center-systems. But rμνλ is still free except for the fulfilling of some simple requirements. The rule of construction proposed for E is an example for using so-called analytical computers.
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  • 43
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    International Journal of Quantum Chemistry 3 (1969) 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 44
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    International Journal of Quantum Chemistry 3 (1969), S. 185-194 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polarization is shown to play a non-negligible role in two properties of the ground state of benzene-iodine type complexes: their dipole moment, and the halogen infrared spectrum. These results, compared with preceding results concerning π-π complexes, suggest that the ground-state properties of charge-transfer complexes should not be interpreted exclusively by the usual resonance mode.
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  • 45
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    International Journal of Quantum Chemistry 3 (1969), S. 219-224 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Some calculations are presented on the hydrogen bond using a perturbation theory approach. Results confirm indications of earlier work that perturbation theory is capable of giving a reasonable description of hydrogen bonded systems.
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  • 46
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    International Journal of Quantum Chemistry 3 (1969), S. 225-230 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The zero-field splitting parameters D, E, and D* are calculated theoretically for four phenyl naphthalenes. Esr measurements show that the theoretical calculations are in good agreement with experiment. Comparison of the theoretical and experimental results gives some insight into the geometry of these molecules in their lowest triplet state.
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  • 47
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    International Journal of Quantum Chemistry 3 (1969) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 48
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    International Journal of Quantum Chemistry 3 (1969), S. 269-287 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 6 Ill.
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  • 49
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    International Journal of Quantum Chemistry 3 (1969), S. 763-766 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that the uncoupled approximation of Dalgarno with the approximate form of the Hartree-Fock operator gives no bound for the second order energy.
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  • 50
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    International Journal of Quantum Chemistry 3 (1969), S. 781-793 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Radiation damping of three atoms in a radiation field is studied for both a linear and closed-chain configuration. One atom of the system is initially excited. Use is made of the Heitler-Ma perturbation procedure up to second order. The discussion is developed in terms of the symmetry of the interactions within the system. The interactions arising from dipole transitions perpendicular to the plane of the closed chain are shown to be similar to the interactions in a two-atom system, and the results are extended to cover larger rings.
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  • 51
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    International Journal of Quantum Chemistry 3 (1969), S. 823-849 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The long range intermolecular forces in terms of the interaction energies between two conjugated molecules are computed and discussed for the cases: (a) a point charge and ethylene, (b) two ethylene molecules, (c) two hexatriene molecules, (d) two benzene molecules, (e) two naphthalene molecules, and (f) two polar merocyanine molecules. The calculations are based on Buckingham's theory of long range intermolecular forces and the author's values for multipole moments and polarizabilities presented previously. The advantage of the treatment is: asymmetric molecules are correctly described and the intermolecular potential is better approximated than by the usual dipole approximation.
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  • 52
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    International Journal of Quantum Chemistry 3 (1969), S. 873-879 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The system C2H5+ has been investigated as ethyl cation and as protonated ethylene using the SCF-MO-LC(LCGO) method. Equilibrium distances and angles have been estimated by different potential curves. No difference in total energy was found between the π- and the σ-complex.
    Additional Material: 4 Ill.
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  • 53
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    International Journal of Quantum Chemistry 3 (1969), S. 889-891 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: 2-butene has been investigated for different nuclear positions taking all 32 electrons into account, using the SCF-MO-LC(LCGO) method. The calculations show that the energy of the trans-form is 1.1 kcal/mol lower than that of the cis-form. The potential curve between these two forms is shown graphically. The ionization energy was estimated to be 9.0 eV.
    Additional Material: 1 Ill.
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  • 54
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    International Journal of Quantum Chemistry 3 (1969), S. 903-911 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown how the leading term for very large R of the Casimir-Polder potential, that is the term varying as R-7, arises in second-order perturbation theory applied to the interaction Hamiltonian - \documentclass{article}\pagestyle{empty}\begin{document}$ - \sum\limits_\sigma {\frac{1}{2}\alpha (\sigma){\rm E}^{ \bot ^2 } (\sigma)} $\end{document}. The generalization to anisotropic molecules is calculated and the angular dependence of the long range intermolecular potential in this case is given explicitly in terms of the principal polarizabilities and their corresponding directions of the two molecules.
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  • 55
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    International Journal of Quantum Chemistry 3 (1969), S. 945-968 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The long-range interaction energies for different dissociation products of the HeH+ molecule have been calculated using the Rayleigh-Schrödinger perturbation theory up to the third order in the energy. The calculations were carried out for the ground state (He(ls2) + H+), the first excited state (H(ls) + He+(ls)) and the second excited state Π(H(2pπ) + He+(ls)). The unperturbed states correspond to the dissociation products denoted in parentheses. Assuming the overlap to be zero, expanding the interaction potential in the inverse powers of the internuclear distance R and using the familiarly known perturbation-variational technique, the coefficients of various powers of R-1 in the energy expansion were evaluated. They correspond to different multipole-multipole interactions. The potential energy curves of all three states under consideration were calculated for large values of R. Also calculated were the multipole polarizabilities of the hydrogen atom in the is and 2pπ states and of the helium atom in the ground state.
    Additional Material: 4 Ill.
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  • 56
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    International Journal of Quantum Chemistry 3 (1969), S. 983-999 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Semi-empirical calculations of the π-band structure of planar and three-dimensional graphite are described. Special attention is given to the significance of band parameters. The theoretical results are in good agreement with experiment.
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  • 57
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    International Journal of Quantum Chemistry 3 (1969), S. 1013-1025 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: All-electron SCF-LCAO-MO computations for diazomethane, ketene and allene are presented. The basis functions are contracted Gaussian orbitals. Theoretical results are discussed and related to available experimental data.
    Additional Material: 3 Ill.
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  • 58
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    International Journal of Quantum Chemistry 3 (1969), S. 1055-1058 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Tab.
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  • 59
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    International Journal of Quantum Chemistry 3 (1969), S. 1058-1061 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 60
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    International Journal of Quantum Chemistry 3 (1969), S. 1064-1066 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 61
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    International Journal of Quantum Chemistry 3 (1969), S. 115-121 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The wave function of the HeHHe+ molecule has been calculated by means of the GENERAL SCF-MO-LC(LCGO) PROGRAM SYSTEM, taking all four electrons into account. The calculations were carried out for a number of linear equidistant, linear non-equidistant, and bent nuclear arrangements. The minimum energy of -5.7930 a.u. was found for a linear equidistant configuration with a He—H distance of 0.939 Å. The corresponding ionization energy was 37.9 eV. An estimation of the energy of formation of HeHHe+ from HeH+ and He based on SCF-calculations on HeH+ and He gave 7.9 kcal/mole. The frequencies of the normal vibrations were calculated.
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  • 62
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    International Journal of Quantum Chemistry 3 (1969), S. 145-145 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 63
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    International Journal of Quantum Chemistry 3 (1969), S. 149-167 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The general formulas which are convenient for cluster analysis of a configuration interaction wave function are presented. These formulas are then used for cluster analysis of the “complete” configuration interaction wave functions of the π-electronic models of benzene and butadiene obtained with a semiempirical method of the Pariser-Parr-Pople type using three different parameterizations. For butadiene the calculations are carried out with Hückel, Hartree-Fock, and Brueckner molecular orbitals. The results clearly indicate that Sinanoǧlu's statement [1, 2], concerning the relative unimportance of the linked parts of the tetraexcited state coefficients in the ci expansion, is justified for these delocalized systems.
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  • 64
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    International Journal of Quantum Chemistry 3 (1969), S. 169-184 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We discuss the properties of one version of the least squares (LS) method for the solution of the Schrödinger equation. These properties are exemplified by a number of calculations on the n1S and n3S states of helium, up to principal quantum number three, which are very much more accurate than previous LS calculations on helium. Particular attention is paid to the convergence properties of the LS procedure and we compare it with the simpler Rayleigh-Ritz (RR) procedure in the case when the RR matrix elements are evaluated numerically over the same quadrature mesh as used in the LS procedure. We conclude that although the LS procedure is capable of high accuracy it has no advantages which would justify its sole use in place of the RR procedure. However, it does have some advantages when used in conjunction with RR, in that it gives an estimate of the numerical accuracy of the RR energies.
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  • 65
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    International Journal of Quantum Chemistry 3 (1969), S. 195-204 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In this paper a variational principle proposed by Hall [1] is shown to be a minimum principle for coulombic systems. Into this principle it is possible to admit a larger class of trial wave functions than is possible in the conventional variational treatment, including wave functions with discontinuities. It is further shown that the upper bounds given by this treatment are always at least as good as that given by the Rayleigh-Ritz method.The theory is then applied to the hydrogen atom and upper bounds to the energy are calculated for various “cutoff” wave functions. It is usually possible to define an optimum “cut off” distance which minimizes the upper bound.
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  • 66
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    International Journal of Quantum Chemistry 3 (1969), S. 205-218 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The biorbital theory called also “identical geminals theory” is applied to the study of a number of conjugated molecules. All basic integrals are determined by means of the Pariser-Parr-Pople procedure. The biorbital theory reproduces about 40 per cent of the correlation energy of the ground state of the molecule; this number is raised to about 70 per cent for the lowest triplet state. The low lying excited states are well represented from the point of view of transition energy as well as from the point of view of symmetry. The occupation number matrix and the charge-bond order matrix are defined and discussed. The overall chemical description of conjugated molecules produced by the biorbital theory is similar to that produced by other theories of electronic structure of molecules. It is concluded that the biorbital theory provides a description the quality of which is, roughly speaking, about half way between those provided by the SCF-MO and complete CI theories, respectively.
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  • 67
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The quantum theory of the Faraday effect or magnetic rotatory power is set up for diamagnetic molecules and is based upon a variation-perturbation method which, unlike the usual Dirac perturbation theory, needs only the knowledge of the wave function ψ0(0) of the ground state of the non-perturbed molecule. The principle of this theory includes in the expression of the perturbed wave function, vectors which characterize the contribution of the different fields of perturbation. The quantities which descríbe the Faraday effect, obtained from the calculation of the electric and magnetic macroscopic dipole moments, are expressed from ψ0(0) and the vectors precedently introduced. They are determined by a variation calculus.
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  • 68
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    International Journal of Quantum Chemistry 3 (1969), S. 445-483 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An earlier analysis of the canonical form of a pair of invertible operators obeying the exchange rule \documentclass{article}\pagestyle{empty}\begin{document}$$ AB = \omega BA $$\end{document} is extended to cover a set of operators, between each pair of which a relation of this type exists; and for which a power of each operator is the unit matrix. Such relations define a system which may be regarded as a generalization of the Dirac matrices of relativistic quantum mechanics. We concentrate upon the group theoretic aspects of such a system and its matrix representations. Applications arise from the fact that all projective representations of finite abelian groups take the form of a Dirac Group. In particular, the representations of the magnetic space groups, which are projective representations of the lattice groups, arise in this manner.
    Additional Material: 6 Tab.
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  • 69
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    International Journal of Quantum Chemistry 3 (1969), S. 485-487 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is emphasized that for the theoretical consideration of many problems of defect centers in crystals (especially of problems which need the correct asymptotic behavior of the wave functions) the semiempirical approach can be effective. As an example the spontaneous radiative time decay of the excited F-center in alkali halides is calculated by using the experimental energies of absorption and emission bands.
    Additional Material: 1 Tab.
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  • 70
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    International Journal of Quantum Chemistry 3 (1969), S. 503-511 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The ground state wave-function of a two electrons atom may be represented to any accuracy by a 1S projected Slater determinant built on hypercomplex spin-orbitals.
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  • 71
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Pauling's formulas for the calculation of matrix elements for valence bond functions are derived using a simple substitutional process. The results generalize and simplify the formulas. In particular, the formulas do not depend upon orthogonality of atomic orbitals nor upon the nature of the choice of bond structures (canonical or not). The results are particularly adaptable to automatic computation.
    Additional Material: 1 Ill.
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  • 72
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    International Journal of Quantum Chemistry 3 (1969), S. 569-580 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Vibronic coupling theory is used to construct the vibronic absorption spectrum of the ethylene dimer. It is shown that in this case an extended four-parameter form of the vibronic Hamiltonian should be considered. In addition to the commonly used three vibronic parameters, the difference between the ground and excited state force constants of the monomer is taken into account.Numerical calculations were performed for the dimer geometry resembling that of norbornadiene. Some comments on the interpretation of the absorption spectrum of norbornadiene are made.
    Additional Material: 2 Ill.
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  • 73
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    International Journal of Quantum Chemistry 3 (1969), S. 553-568 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Single-exponential functions of the forms 1s̄ = 1s, 2s̄ = N1(2s + b1s + a3s), 2p̄ = N2(2p + c3p) are introduced as an alternative to the Slater orbitals 1s, 2s, 2p for the atoms of the first period. The orbitals are intended for molecular calculations and the parameters a and c should be chosen in order to make the basis consistent with a given preliminary description of the molecule: see Part I, G. Del Re, Intern. J. Quantum Chem. 1, 293 (1967), but, first of all, a study of their behavior in atomic systems is necessary. Therefore orbital exponents and total atomic energies are determined by optimization: the promotion coefficients a and c are zero for best-atoms and the functions become strictly hydrogen-like orbitals. Comparisons are allowed with Slater's, Roothaan's, Ransil's and SCF orbitals.Given promoted 2s̄ and 2p̄ orbitals on carbon atoms in a carbon-carbon sigma bond, we fix the coefficient a and c in order to obtain one center sp orbitals orthogonal to one another. These are discussed, mapped and compared with the two center hybrids obtained by the Löwdin orthogonalization.
    Additional Material: 6 Ill.
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  • 74
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    International Journal of Quantum Chemistry 3 (1969), S. 537-551 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The problem of evaluating the long range terms (electrostatic, polarization, dispersion) of the interaction energy between molecules at intermediate distances (i.e. distances of the order of magnitude of the molecular dimensions) is considered. Instead of being approximated by its dipole part, the exact interaction Hamiltonian is treated as proposed by Longuet-Higgins [11], i.e. the matrix elements are interpreted as electrostatic interactions between state and transition charge distributions. These charge distributions are approximated in a systematic way by sets of point charges (localized on the atoms) or sets of dipoles (localized on the bonds). The various contributions to the energy may then be expressed in terms of atomic net charges and bond polarizabilities. More refined approximations of the charge distributions could be used and correspondingly improved formulae could be derived: as an example, a formula for the σ-π dispersion energy is derived, where the σ charge distributions are approximated by bond transition dipoles (leading to σ bond polarizabilities in the final formula) while the π charge distributions are approximated by atomic charges.
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  • 75
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using the Rayleigh-Schrödinger perturbation formalism, expressions are obtained for the nth order energy and the nth order wave function. No restrictions are placed on the degeneracy of the state or the order of perturbation in which the degeneracies are resolved. By the use of suitable operators, the formulae are expressed in compact form.
    Additional Material: 2 Ill.
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  • 76
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    International Journal of Quantum Chemistry 3 (1969), S. 750-750 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 77
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    International Journal of Quantum Chemistry 3 (1969), S. 751-751 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 78
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    International Journal of Quantum Chemistry 3 (1969), S. 753-762 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The distribution of electronic charge in cubic boron nitride is investigated using the bond orbital wave functions recently calculated by Coulson and Doggett. Plots of the one-electron density function, in the (110) plane, are found to be insensitive to the choice of atomic basis functions, in contradistinction to the previously calculated effective atomic charges. A number of structure amplitudes are also calculated for each of the bond orbital wave functions.
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  • 79
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    International Journal of Quantum Chemistry 3 (1969), S. 767-780 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The explicit form of a projection operator constructed from a linearly dependent set is found. The relationships with canonical orthonormalization and with the cofactor matrix of the set's metric matrix are discussed. Similar expressions are obtained for the inner projection of a positive definite operator using a linearly dependent set.
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  • 80
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    International Journal of Quantum Chemistry 3 (1969), S. 795-822 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The correspondence rules between the algebra of coupling coefficients of the special unitary group SU(2) and the associated algebra of a subgroup G of SU(2) are presented. The matrix elements of the irreducible representations of G are written in a convenient quantization scheme and different relations between these matrix elements and the Clebsch-Gordan coefficients of G are derived. Such a formalism is appropriate for numerous spectroscopic problems. As an example, it is applied to crystal field theory and electron paramagnetic resonance. General formulas from which a large number of results are rederived and generalized in a straightforward fashion are given. Numerical values of coupling coefficients for the tetragonal and cubic groups are listed in the Appendix.
    Additional Material: 8 Tab.
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  • 81
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    International Journal of Quantum Chemistry 3 (1969), S. 1001-1012 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The mirror reflection symmetry which consists in the correlation of the substitution j → -j -1 with the reflection of the coordinate system and of m → -m with the reflection of the space with respect to the xy-plane has been applied to the quasi-spin formalism. The phases of the wave functions of the shell of equivalent atomic electrons treated as partially filled, as they relate to those when the same shell is treated as almost filled, have been established. The mirror reflection symmetry has been generalized for the supplementary quantum numbers used for distinguishing the terms of the same kind. The phases of the coefficients of fractional parentage of almost filled shell enabling us to determine them from those of partially filled shell have been specified. Corresponding phase relations for the matrix elements of operators have also been considered.
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  • 82
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    International Journal of Quantum Chemistry 3 (1969), S. 57-66 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Variational upper and lower bounds for the overlap between an approximate and the true wave function are proposed, and it is shown that the error bounds introduced recently by Gordon are special cases of the variational formulas.
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  • 83
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    International Journal of Quantum Chemistry 3 (1969), S. 67-71 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Alternatives to the Mulliken method of partitioning the overlap charge density in self-consistent charge molecular-orbital calculations are examined. It is found that more realistic methods may lead to significantly different self-consistent charges, and different ordering of the electronic energy levels.
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  • 84
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    International Journal of Quantum Chemistry 3 (1969), S. 93-105 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The rotational projection operator previously introduced [12] serves here to build up an explicit formula for the non-relativistic energy associated with a spin-projected determinant. Corresponding orbitals are used throughout, and interchange of configuration space and Euler angles integrations provides rapidly an energy expression previously obtained either by use of Löwdin's projector (via first- and second-order density matrices (8)) or by mixed space and spin permutation operator (GF method (9)).
    Additional Material: 2 Tab.
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  • 85
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    International Journal of Quantum Chemistry 3 (1969), S. 79-92 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The π-electron distributions, spin densities, and energies of the first triplets of the nucleotide bases, uracil, thymine, cytosine, adenine, and guanine, were investigated in various semiempirical approximations. Results are presented for calculations using the semiempirical form of the closed-shell SCF configuration interaction method, of the different orbitals for different spins (unrestricted Hartree-Fock) treatment, with and without spin projection, and of the Roothaan's open-shell procedure.
    Additional Material: 1 Ill.
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  • 86
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    International Journal of Quantum Chemistry 3 (1969), S. 123-130 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The first part of this paper gives an introduction of different kinds of atomic associations. Furthermore it will be shown that partial systems of united atoms are not only described by their nuclear-charge number, but additionally by their number of electrons. Both characteristics of a partial system of atomic associations may lead to an apparent multiple-valuedness in the transitions between atomic associations. It is shown that the multiple-valuedness of the atomic associations can be understood and eliminated within the Born-Oppenheimer-approximation, which leads to the concept “energyhypersurface”. An example is given by the system {He, H, H, H}+.
    Additional Material: 2 Ill.
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  • 87
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Polarization tensors are discussed in terms of their intrinsic symmetry group which is a direct product of the point group and the subgroup of the permutation group relevant to the experiment. The study of these latter groups is simplified by use of the isomorphism with certain point groups and permutations of suffixes can be visualized by rotations and reflections of the vertices of various objects in space. The approach unites the previous treatments and provides a means of constructing the bases for the irreducible tensor components. The difficulties introduced by Laplace's equation are explained and the information obtainable from induced birefringence experiments (Kerr and Cotton-Mouton effects) discussed for various systems.
    Additional Material: 13 Tab.
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  • 88
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    International Journal of Quantum Chemistry 3 (1969), S. 246-247 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 89
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Several classes of functions related to the Gaussian have been used with success as basis sets for the representation of atomic and molecular orbitals.We have compared the representation of a hydrogen 1s orbital by a sum of Gaussian lobe functions with its expansion in eigenfunctions of the three-dimensional isotropic harmonic oscillator. The lobe functions are shown to achieve better expectation values of the energy, with fewer terms. The lobe functions have the further computational advantage of not containing high powers of the radius.It is concluded that the lobe functions are a superior basis set for use in calculations of the electronic structure of atoms and molecules.
    Additional Material: 2 Tab.
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  • 90
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Methyl groups in flavins are best treated by the group-orbital approximation. The pseudo-heteroatom approximation overestimates methyl hyperconjugation with the Pariser-Parr-Pople SCF-MO method. Singlet π → π* transition energies are calculated by various MO methods with differing degrees of sophistication, and the results from the P—P—P method agree reasonably with the experimental values. 2- and 4-thioflavin analogs are also treated satisfactorily. The effects of position and number of the methyl groups on the spectra of flavins are described in detail. Rough estimates of the n → π* energies of flavins suggest that the lowest singlet excited state is (π, π*), consistent with the fluorescence and phosphorescence polarization data.
    Additional Material: 3 Ill.
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  • 91
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    International Journal of Quantum Chemistry 3 (1969), S. 373-376 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 92
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    International Journal of Quantum Chemistry 3 (1969), S. 327-347 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This paper examines the relationship between the topographical features of a molecular charge distribution and the kinetic energy of the system. Specifically, the spatial contributions to the kinetic energy are related to the Laplacian of the total charge density and to the gradients of the natural-orbital densities. It is concluded that a necessary requirement for molecular stability is the existence of a net negative curvature for the molecular charge distribution in the internuclear region. It is shown that the charge density accumulated in the internuclear region of a stable molecule is distributed in such a way as to keep the accompanying increase in the kinetic energy to a minimum. A comparison of the contributions to the kinetic energy from the atomic and molecular charge distributions indicates that in the formation of a stable molecule the contribution from the molecular charge density in the binding region is decreased relative to that of the atoms.
    Additional Material: 4 Ill.
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  • 93
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    International Journal of Quantum Chemistry 3 (1969) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 94
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: We have studied the validity of the traditional model of a dimer that has been treated exactly by Merrifield and Fulton and Gouterman, solving the vibronic coupled equations by a numerical method. This model takes into account the modification of the nuclear equilibrium configuration, but it neglects the variation of the force constant when the monomer is electronically excited from the fundamental to a given excited state (the corresponding electronic potentials are both considered as harmonic). We have shown by inspection of the absorption and fluorescence spectra calculated by solving the vibronic equation exactly that the variation force constant cannot be neglected, even if it is weak, particularly in the weak coupling region. The weak, intermediate and strong coupling criteria have been deduced, for the model studied, by examination of the dimeric electronic potential surfaces for different cases of intermolecular interactions.
    Additional Material: 6 Ill.
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  • 95
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    International Journal of Quantum Chemistry 3 (1969), S. 489-492 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A method for the evaluation of the Fourier transform of two-center functions is presented.
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  • 96
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    International Journal of Quantum Chemistry 3 (1969), S. 493-501 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Expansions in terms of the spherical coordinates of two particles are given for the interparticle distance and its inverse. The expansions are characterized in that each term is a product of analytical one-variable functions. While it is possible to find acceptable expansions for r12, those obtained for r12-1 exhibit extremely slow convergence, unacceptable for practical use. The same objections must be raised against related expansions of multi-centered molecular integrals.
    Additional Material: 3 Tab.
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  • 97
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    International Journal of Quantum Chemistry 3 (1969), S. 513-521 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A translation is made of spin projection methods into the language of second quantization. This leads to a new formula for the Sanibel coefficients and expressions convenient to use for automatic calculation of spin projections.
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  • 98
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    International Journal of Quantum Chemistry 3 (1969), S. 535-535 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 99
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    International Journal of Quantum Chemistry 3 (1969) 
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    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
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  • 100
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: This article gives pointwise bounds for the wave functions of one-electron molecular systems.
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